1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride

C146H215ClN44O5 — CID 163992521

IUPAC1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride
SMILESCc1cn(C2CC(NC(=O)NC3CCC(Nc4nccc(Nc5cc(C6CCCC6)[nH]n5)n4)CC3)C2)cn1.Cc1cn(C2CCC(NC(=O)NC3CCC(Nc4nccc(Nc5cc(C6CCCC6)[nH]n5)n4)CC3)CC2)cn1.O=C(CC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)CC1CC(N2CCN(C3CC3)CC2)C1.O=C(CC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)CC1CC2CCC(C1)N2C1CC1.O=C(NC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)NC1CCC[NH+](C2CC2)C1.[Cl-]
InChIInChI=1S/C32H48N8O.C31H45N7O.C29H42N10O.C27H38N10O.C27H41N9O.ClH/c41-28(20-23-17-27(18-23)40-15-13-39(14-16-40)26-9-10-26)19-22-5-7-25(8-6-22)34-32-33-12-11-30(36-32)35-31-21-29(37-38-31)24-3-1-2-4-24;39-27(18-21-15-25-11-12-26(16-21)38(25)24-9-10-24)17-20-5-7-23(8-6-20)33-31-32-14-13-29(35-31)34-30-19-28(36-37-30)22-3-1-2-4-22;1-19-17-39(18-31-19)24-12-10-23(11-13-24)34-29(40)33-22-8-6-21(7-9-22)32-28-30-15-14-26(36-28)35-27-16-25(37-38-27)20-4-2-3-5-20;1-17-15-37(16-29-17)22-12-21(13-22)32-27(38)31-20-8-6-19(7-9-20)30-26-28-11-10-24(34-26)33-25-14-23(35-36-25)18-4-2-3-5-18;37-27(31-21-6-3-15-36(17-21)22-11-12-22)30-20-9-7-19(8-10-20)29-26-28-14-13-24(33-26)32-25-16-23(34-35-25)18-4-1-2-5-18;/h11-12,21-27H,1-10,13-20H2,(H3,33,34,35,36,37,38);13-14,19-26H,1-12,15-18H2,(H3,32,33,34,35,36,37);14-18,20-24H,2-13H2,1H3,(H2,33,34,40)(H3,30,32,35,36,37,38);10-11,14-16,18-22H,2-9,12-13H2,1H3,(H2,31,32,38)(H3,28,30,33,34,35,36);13-14,16,18-22H,1-12,15,17H2,(H2,30,31,37)(H3,28,29,32,33,34,35);1H
InChIKeyZYBAZWRMKUCQKW-UHFFFAOYSA-N
MW2702.08 g/mol
LogP21.49
Rot. Bonds45

About 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride (PubChem CID 163992521) has the molecular formula C146H215ClN44O5 and a molecular weight of 2702.08 g/mol. Its IUPAC name is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride.

Molecular Properties

Compound Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride
PubChem CID163992521
Molecular FormulaC146H215ClN44O5
Molecular Weight2702.08 g/mol
Exact Mass2699.76
IUPAC Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride
SMILESCc1cn(C2CC(NC(=O)NC3CCC(Nc4nccc(Nc5cc(C6CCCC6)[nH]n5)n4)CC3)C2)cn1.Cc1cn(C2CCC(NC(=O)NC3CCC(Nc4nccc(Nc5cc(C6CCCC6)[nH]n5)n4)CC3)CC2)cn1.O=C(CC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)CC1CC(N2CCN(C3CC3)CC2)C1.O=C(CC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)CC1CC2CCC(C1)N2C1CC1.O=C(NC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)NC1CCC[NH+](C2CC2)C1.[Cl-]
InChIInChI=1S/C32H48N8O.C31H45N7O.C29H42N10O.C27H38N10O.C27H41N9O.ClH/c41-28(20-23-17-27(18-23)40-15-13-39(14-16-40)26-9-10-26)19-22-5-7-25(8-6-22)34-32-33-12-11-30(36-32)35-31-21-29(37-38-31)24-3-1-2-4-24;39-27(18-21-15-25-11-12-26(16-21)38(25)24-9-10-24)17-20-5-7-23(8-6-20)33-31-32-14-13-29(35-31)34-30-19-28(36-37-30)22-3-1-2-4-22;1-19-17-39(18-31-19)24-12-10-23(11-13-24)34-29(40)33-22-8-6-21(7-9-22)32-28-30-15-14-26(36-28)35-27-16-25(37-38-27)20-4-2-3-5-20;1-17-15-37(16-29-17)22-12-21(13-22)32-27(38)31-20-8-6-19(7-9-20)30-26-28-11-10-24(34-26)33-25-14-23(35-36-25)18-4-2-3-5-18;37-27(31-21-6-3-15-36(17-21)22-11-12-22)30-20-9-7-19(8-10-20)29-26-28-14-13-24(33-26)32-25-16-23(34-35-25)18-4-1-2-5-18;/h11-12,21-27H,1-10,13-20H2,(H3,33,34,35,36,37,38);13-14,19-26H,1-12,15-18H2,(H3,32,33,34,35,36,37);14-18,20-24H,2-13H2,1H3,(H2,33,34,40)(H3,30,32,35,36,37,38);10-11,14-16,18-22H,2-9,12-13H2,1H3,(H2,31,32,38)(H3,28,30,33,34,35,36);13-14,16,18-22H,1-12,15,17H2,(H2,30,31,37)(H3,28,29,32,33,34,35);1H
InChIKeyZYBAZWRMKUCQKW-UHFFFAOYSA-N
XLogP21.49
TPSA599.93 Ų
H-Bond Donors22
H-Bond Acceptors37
Rotatable Bonds45
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002702.08
LogP ≤ 521.49
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1037

Analyze 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride with MolForge

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Related Compounds

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-4-yl)propan-2-one
CID 163628097
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]propan-2-one
CID 163594369
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea
CID 162490781
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(1-cyclopropylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 171637789
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one
CID 163732027
phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154687395
[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl] carbamate
CID 175176525
1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one
CID 163715457
1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea
CID 162490726
1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one
CID 163657998
1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 162490731
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3R)-3-(difluoromethoxy)cyclohexyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1,1-dioxothietan-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(2-methoxyethoxy)cyclohexyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 163532238

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride?
The IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride (CID 163992521) is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride.
What is the SMILES notation for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride?
The canonical SMILES for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride is Cc1cn(C2CC(NC(=O)NC3CCC(Nc4nccc(Nc5cc(C6CCCC6)[nH]n5)n4)CC3)C2)cn1.Cc1cn(C2CCC(NC(=O)NC3CCC(Nc4nccc(Nc5cc(C6CCCC6)[nH]n5)n4)CC3)CC2)cn1.O=C(CC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)CC1CC(N2CCN(C3CC3)CC2)C1.O=C(CC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)CC1CC2CCC(C1)N2C1CC1.O=C(NC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)NC1CCC[NH+](C2CC2)C1.[Cl-].
What is the InChIKey of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride?
The InChIKey is ZYBAZWRMKUCQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N8O.C31H45N7O.C29H42N10O.C27H38N10O.C27H41N9O.ClH/c41-28(20-23-17-27(18-23)40-15-13-39(14-16-40)26-9-10-26)19-22-5-7-25(8-6-22)34-32-33-12-11-30(36-32)35-31-21-29(37-38-31)24-3-1-2-4-24;39-27(18-21-15-25-11-12-26(16-21)38(25)24-9-10-24)17-20-5-7-23(8-6-20)33-31-32-14-13-29(35-31)34-30-19-28(36-37-30)22-3-1-2-4-22;1-19-17-39(18-31-19)24-12-10-23(11-13-24)34-29(40)33-22-8-6-21(7-9-22)32-28-30-15-14-26(36-28)35-27-16-25(37-38-27)20-4-2-3-5-20;1-17-15-37(16-29-17)22-12-21(13-22)32-27(38)31-20-8-6-19(7-9-20)30-26-28-11-10-24(34-26)33-25-14-23(35-36-25)18-4-2-3-5-18;37-27(31-21-6-3-15-36(17-21)22-11-12-22)30-20-9-7-19(8-10-20)29-26-28-14-13-24(33-26)32-25-16-23(34-35-25)18-4-1-2-5-18;/h11-12,21-27H,1-10,13-20H2,(H3,33,34,35,36,37,38);13-14,19-26H,1-12,15-18H2,(H3,32,33,34,35,36,37);14-18,20-24H,2-13H2,1H3,(H2,33,34,40)(H3,30,32,35,36,37,38);10-11,14-16,18-22H,2-9,12-13H2,1H3,(H2,31,32,38)(H3,28,30,33,34,35,36);13-14,16,18-22H,1-12,15,17H2,(H2,30,31,37)(H3,28,29,32,33,34,35);1H.
What are the key properties of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride?
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride has a molecular weight of 2702.08 g/mol, XLogP of 21.49, 45 rotatable bonds, 22 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-cyclopropylpiperazin-1-yl)cyclobutyl]propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-1-ium-3-yl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[3-(4-methylimidazol-1-yl)cyclobutyl]urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[4-(4-methylimidazol-1-yl)cyclohexyl]urea;chloride is sourced from PubChem (CID 163992521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).