[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone

C169H184F3N73O11 — CID 164975698

IUPAC[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone
SMILESCc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nc(C)cc(Nc5cc(C)[nH]n5)n3)C4)nn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nc(CO)cc(Nc5cc(C)[nH]n5)n3)C4)cn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nc(Nc5cc(C)[nH]n5)cc(C(=O)O)n3)C4)cn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nc(Nc5cc(C)[nH]n5)cc(C(F)(F)F)n3)C4)nn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nccc(Nc5cc(C)[nH]n5)n3)C4)cn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4COCC3CN(c3nc(C)cc(Nc5cc(C)[nH]n5)n3)C4)cn2)c1.Cc1cnn(-c2ccc(C(=O)N3CCN(c4nc(C)cc(Nc5cc(C)[nH]n5)n4)CC3)nn2)c1
InChIInChI=1S/C25H26N10O3.2C25H28N10O2.C24H24F3N11O.C24H27N11O.C24H26N10O.C22H25N11O/c1-14-9-27-34(11-14)22-6-3-16(10-26-22)23(36)35-17-4-5-18(35)13-33(12-17)25-28-19(24(37)38)8-20(30-25)29-21-7-15(2)31-32-21;1-15-8-27-34(10-15)23-5-4-18(9-26-23)24(36)35-19-11-33(12-20(35)14-37-13-19)25-28-16(2)6-21(30-25)29-22-7-17(3)31-32-22;1-15-9-27-34(11-15)23-6-3-17(10-26-23)24(37)35-19-4-5-20(35)13-33(12-19)25-28-18(14-36)8-21(30-25)29-22-7-16(2)31-32-22;1-13-9-28-37(10-13)21-6-5-17(33-35-21)22(39)38-15-3-4-16(38)12-36(11-15)23-29-18(24(25,26)27)8-19(31-23)30-20-7-14(2)32-34-20;1-14-10-25-34(11-14)22-7-6-19(30-32-22)23(36)35-17-4-5-18(35)13-33(12-17)24-26-15(2)8-20(28-24)27-21-9-16(3)29-31-21;1-15-10-27-33(12-15)22-6-3-17(11-26-22)23(35)34-18-4-5-19(34)14-32(13-18)24-25-8-7-20(29-24)28-21-9-16(2)30-31-21;1-14-12-23-33(13-14)20-5-4-17(28-30-20)21(34)31-6-8-32(9-7-31)22-24-15(2)10-18(26-22)25-19-11-16(3)27-29-19/h3,6-11,17-18H,4-5,12-13H2,1-2H3,(H,37,38)(H2,28,29,30,31,32);4-10,19-20H,11-14H2,1-3H3,(H2,28,29,30,31,32);3,6-11,19-20,36H,4-5,12-14H2,1-2H3,(H2,28,29,30,31,32);5-10,15-16H,3-4,11-12H2,1-2H3,(H2,29,30,31,32,34);6-11,17-18H,4-5,12-13H2,1-3H3,(H2,26,27,28,29,31);3,6-12,18-19H,4-5,13-14H2,1-2H3,(H2,25,28,29,30,31);4-5,10-13H,6-9H2,1-3H3,(H2,24,25,26,27,29)
InChIKeyDSZMLFDJITULCX-UHFFFAOYSA-N
MW3470.82 g/mol
LogP16.46
Rot. Bonds37

About [3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone

[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone (PubChem CID 164975698) has the molecular formula C169H184F3N73O11 and a molecular weight of 3470.82 g/mol. Its IUPAC name is [3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone.

Molecular Properties

Compound Name[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone
PubChem CID164975698
Molecular FormulaC169H184F3N73O11
Molecular Weight3470.82 g/mol
Exact Mass3468.60
IUPAC Name[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone
SMILESCc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nc(C)cc(Nc5cc(C)[nH]n5)n3)C4)nn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nc(CO)cc(Nc5cc(C)[nH]n5)n3)C4)cn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nc(Nc5cc(C)[nH]n5)cc(C(=O)O)n3)C4)cn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nc(Nc5cc(C)[nH]n5)cc(C(F)(F)F)n3)C4)nn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nccc(Nc5cc(C)[nH]n5)n3)C4)cn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4COCC3CN(c3nc(C)cc(Nc5cc(C)[nH]n5)n3)C4)cn2)c1.Cc1cnn(-c2ccc(C(=O)N3CCN(c4nc(C)cc(Nc5cc(C)[nH]n5)n4)CC3)nn2)c1
InChIInChI=1S/C25H26N10O3.2C25H28N10O2.C24H24F3N11O.C24H27N11O.C24H26N10O.C22H25N11O/c1-14-9-27-34(11-14)22-6-3-16(10-26-22)23(36)35-17-4-5-18(35)13-33(12-17)25-28-19(24(37)38)8-20(30-25)29-21-7-15(2)31-32-21;1-15-8-27-34(10-15)23-5-4-18(9-26-23)24(36)35-19-11-33(12-20(35)14-37-13-19)25-28-16(2)6-21(30-25)29-22-7-17(3)31-32-22;1-15-9-27-34(11-15)23-6-3-17(10-26-23)24(37)35-19-4-5-20(35)13-33(12-19)25-28-18(14-36)8-21(30-25)29-22-7-16(2)31-32-22;1-13-9-28-37(10-13)21-6-5-17(33-35-21)22(39)38-15-3-4-16(38)12-36(11-15)23-29-18(24(25,26)27)8-19(31-23)30-20-7-14(2)32-34-20;1-14-10-25-34(11-14)22-7-6-19(30-32-22)23(36)35-17-4-5-18(35)13-33(12-17)24-26-15(2)8-20(28-24)27-21-9-16(3)29-31-21;1-15-10-27-33(12-15)22-6-3-17(11-26-22)23(35)34-18-4-5-19(34)14-32(13-18)24-25-8-7-20(29-24)28-21-9-16(2)30-31-21;1-14-12-23-33(13-14)20-5-4-17(28-30-20)21(34)31-6-8-32(9-7-31)22-24-15(2)10-18(26-22)25-19-11-16(3)27-29-19/h3,6-11,17-18H,4-5,12-13H2,1-2H3,(H,37,38)(H2,28,29,30,31,32);4-10,19-20H,11-14H2,1-3H3,(H2,28,29,30,31,32);3,6-11,19-20,36H,4-5,12-14H2,1-2H3,(H2,28,29,30,31,32);5-10,15-16H,3-4,11-12H2,1-2H3,(H2,29,30,31,32,34);6-11,17-18H,4-5,12-13H2,1-3H3,(H2,26,27,28,29,31);3,6-12,18-19H,4-5,13-14H2,1-2H3,(H2,25,28,29,30,31);4-5,10-13H,6-9H2,1-3H3,(H2,24,25,26,27,29)
InChIKeyDSZMLFDJITULCX-UHFFFAOYSA-N
XLogP16.46
TPSA950.68 Ų
H-Bond Donors16
H-Bond Acceptors69
Rotatable Bonds37
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003470.82
LogP ≤ 516.46
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1069

Analyze [3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone?
The IUPAC name of [3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone (CID 164975698) is [3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone.
What is the SMILES notation for [3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone?
The canonical SMILES for [3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone is Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nc(C)cc(Nc5cc(C)[nH]n5)n3)C4)nn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nc(CO)cc(Nc5cc(C)[nH]n5)n3)C4)cn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nc(Nc5cc(C)[nH]n5)cc(C(=O)O)n3)C4)cn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nc(Nc5cc(C)[nH]n5)cc(C(F)(F)F)n3)C4)nn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4CCC3CN(c3nccc(Nc5cc(C)[nH]n5)n3)C4)cn2)c1.Cc1cnn(-c2ccc(C(=O)N3C4COCC3CN(c3nc(C)cc(Nc5cc(C)[nH]n5)n3)C4)cn2)c1.Cc1cnn(-c2ccc(C(=O)N3CCN(c4nc(C)cc(Nc5cc(C)[nH]n5)n4)CC3)nn2)c1.
What is the InChIKey of [3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone?
The InChIKey is DSZMLFDJITULCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N10O3.2C25H28N10O2.C24H24F3N11O.C24H27N11O.C24H26N10O.C22H25N11O/c1-14-9-27-34(11-14)22-6-3-16(10-26-22)23(36)35-17-4-5-18(35)13-33(12-17)25-28-19(24(37)38)8-20(30-25)29-21-7-15(2)31-32-21;1-15-8-27-34(10-15)23-5-4-18(9-26-23)24(36)35-19-11-33(12-20(35)14-37-13-19)25-28-16(2)6-21(30-25)29-22-7-17(3)31-32-22;1-15-9-27-34(11-15)23-6-3-17(10-26-23)24(37)35-19-4-5-20(35)13-33(12-19)25-28-18(14-36)8-21(30-25)29-22-7-16(2)31-32-22;1-13-9-28-37(10-13)21-6-5-17(33-35-21)22(39)38-15-3-4-16(38)12-36(11-15)23-29-18(24(25,26)27)8-19(31-23)30-20-7-14(2)32-34-20;1-14-10-25-34(11-14)22-7-6-19(30-32-22)23(36)35-17-4-5-18(35)13-33(12-17)24-26-15(2)8-20(28-24)27-21-9-16(3)29-31-21;1-15-10-27-33(12-15)22-6-3-17(11-26-22)23(35)34-18-4-5-19(34)14-32(13-18)24-25-8-7-20(29-24)28-21-9-16(2)30-31-21;1-14-12-23-33(13-14)20-5-4-17(28-30-20)21(34)31-6-8-32(9-7-31)22-24-15(2)10-18(26-22)25-19-11-16(3)27-29-19/h3,6-11,17-18H,4-5,12-13H2,1-2H3,(H,37,38)(H2,28,29,30,31,32);4-10,19-20H,11-14H2,1-3H3,(H2,28,29,30,31,32);3,6-11,19-20,36H,4-5,12-14H2,1-2H3,(H2,28,29,30,31,32);5-10,15-16H,3-4,11-12H2,1-2H3,(H2,29,30,31,32,34);6-11,17-18H,4-5,12-13H2,1-3H3,(H2,26,27,28,29,31);3,6-12,18-19H,4-5,13-14H2,1-2H3,(H2,25,28,29,30,31);4-5,10-13H,6-9H2,1-3H3,(H2,24,25,26,27,29).
What are the key properties of [3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone?
[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone has a molecular weight of 3470.82 g/mol, XLogP of 16.46, 37 rotatable bonds, 16 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;[7-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone;6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[8-[6-(4-methylpyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-4-carboxylic acid;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone;[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone is sourced from PubChem (CID 164975698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).