N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile

C189H237F21N42O8 — CID 163574005

IUPACN-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile
SMILESCC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C#N)n4)ncc3F)cc21.CC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C(F)(F)F)n4)ncc3F)cc21.CC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C5CC5)n4)ncc3F)cc21.CC(C)Oc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)(F)O4)n2)ccc1C1CCN(CCN(C)C)CC1.CC(C)c1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)(F)O4)n2)ccc1C1CCN(C)CC1.COc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)(F)O4)n2)ccc1C1CCN(CCN(C)C)CC1
InChIInChI=1S/C33H44F3N7O2.C33H42F3N7O.C31H37F6N7O.C31H37F3N8O.C31H40F3N7O2.C30H37F3N6O/c1-20(2)43-19-33(5,36)45-30-25(34)16-23(17-27(30)43)29-26(35)18-37-32(40-29)39-28-9-8-24(31(38-28)44-21(3)4)22-10-12-42(13-11-22)15-14-41(6)7;1-20(2)43-19-33(3,36)44-31-25(34)16-23(17-27(31)43)30-26(35)18-37-32(40-30)39-28-9-8-24(29(38-28)22-6-7-22)21-10-12-42(13-11-21)15-14-41(4)5;1-18(2)44-17-30(3,34)45-27-22(32)14-20(15-24(27)44)26-23(33)16-38-29(41-26)40-25-7-6-21(28(39-25)31(35,36)37)19-8-10-43(11-9-19)13-12-42(4)5;1-19(2)42-18-31(3,34)43-29-23(32)14-21(15-26(29)42)28-24(33)17-36-30(39-28)38-27-7-6-22(25(16-35)37-27)20-8-10-41(11-9-20)13-12-40(4)5;1-19(2)41-18-31(3,34)43-28-23(32)15-21(16-25(28)41)27-24(33)17-35-30(38-27)37-26-8-7-22(29(36-26)42-6)20-9-11-40(12-10-20)14-13-39(4)5;1-17(2)26-21(19-9-11-38(6)12-10-19)7-8-25(35-26)36-29-34-15-23(32)27(37-29)20-13-22(31)28-24(14-20)39(18(3)4)16-30(5,33)40-28/h8-9,16-18,20-22H,10-15,19H2,1-7H3,(H,37,38,39,40);8-9,16-18,20-22H,6-7,10-15,19H2,1-5H3,(H,37,38,39,40);6-7,14-16,18-19H,8-13,17H2,1-5H3,(H,38,39,40,41);6-7,14-15,17,19-20H,8-13,18H2,1-5H3,(H,36,37,38,39);7-8,15-17,19-20H,9-14,18H2,1-6H3,(H,35,36,37,38);7-8,13-15,17-19H,9-12,16H2,1-6H3,(H,34,35,36,37)
InChIKeyGBVLUOCPYVZMKF-UHFFFAOYSA-N
MW3624.22 g/mol
LogP37.32
Rot. Bonds50

About N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile

N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile (PubChem CID 163574005) has the molecular formula C189H237F21N42O8 and a molecular weight of 3624.22 g/mol. Its IUPAC name is N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound NameN-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile
PubChem CID163574005
Molecular FormulaC189H237F21N42O8
Molecular Weight3624.22 g/mol
Exact Mass3621.91
IUPAC NameN-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile
SMILESCC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C#N)n4)ncc3F)cc21.CC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C(F)(F)F)n4)ncc3F)cc21.CC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C5CC5)n4)ncc3F)cc21.CC(C)Oc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)(F)O4)n2)ccc1C1CCN(CCN(C)C)CC1.CC(C)c1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)(F)O4)n2)ccc1C1CCN(C)CC1.COc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)(F)O4)n2)ccc1C1CCN(CCN(C)C)CC1
InChIInChI=1S/C33H44F3N7O2.C33H42F3N7O.C31H37F6N7O.C31H37F3N8O.C31H40F3N7O2.C30H37F3N6O/c1-20(2)43-19-33(5,36)45-30-25(34)16-23(17-27(30)43)29-26(35)18-37-32(40-29)39-28-9-8-24(31(38-28)44-21(3)4)22-10-12-42(13-11-22)15-14-41(6)7;1-20(2)43-19-33(3,36)44-31-25(34)16-23(17-27(31)43)30-26(35)18-37-32(40-30)39-28-9-8-24(29(38-28)22-6-7-22)21-10-12-42(13-11-21)15-14-41(4)5;1-18(2)44-17-30(3,34)45-27-22(32)14-20(15-24(27)44)26-23(33)16-38-29(41-26)40-25-7-6-21(28(39-25)31(35,36)37)19-8-10-43(11-9-19)13-12-42(4)5;1-19(2)42-18-31(3,34)43-29-23(32)14-21(15-26(29)42)28-24(33)17-36-30(39-28)38-27-7-6-22(25(16-35)37-27)20-8-10-41(11-9-20)13-12-40(4)5;1-19(2)41-18-31(3,34)43-28-23(32)15-21(16-25(28)41)27-24(33)17-35-30(38-27)37-26-8-7-22(29(36-26)42-6)20-9-11-40(12-10-20)14-13-39(4)5;1-17(2)26-21(19-9-11-38(6)12-10-19)7-8-25(35-26)36-29-34-15-23(32)27(37-29)20-13-22(31)28-24(14-20)39(18(3)4)16-30(5,33)40-28/h8-9,16-18,20-22H,10-15,19H2,1-7H3,(H,37,38,39,40);8-9,16-18,20-22H,6-7,10-15,19H2,1-5H3,(H,37,38,39,40);6-7,14-16,18-19H,8-13,17H2,1-5H3,(H,38,39,40,41);6-7,14-15,17,19-20H,8-13,18H2,1-5H3,(H,36,37,38,39);7-8,15-17,19-20H,9-14,18H2,1-6H3,(H,35,36,37,38);7-8,13-15,17-19H,9-12,16H2,1-6H3,(H,34,35,36,37)
InChIKeyGBVLUOCPYVZMKF-UHFFFAOYSA-N
XLogP37.32
TPSA456.91 Ų
H-Bond Donors6
H-Bond Acceptors50
Rotatable Bonds50
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003624.22
LogP ≤ 537.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1050

Analyze N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile?
The IUPAC name of N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile (CID 163574005) is N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile is CC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C#N)n4)ncc3F)cc21.CC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C(F)(F)F)n4)ncc3F)cc21.CC(C)N1CC(C)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C5CC5)n4)ncc3F)cc21.CC(C)Oc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)(F)O4)n2)ccc1C1CCN(CCN(C)C)CC1.CC(C)c1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)(F)O4)n2)ccc1C1CCN(C)CC1.COc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CC(C)(F)O4)n2)ccc1C1CCN(CCN(C)C)CC1.
What is the InChIKey of N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile?
The InChIKey is GBVLUOCPYVZMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N7O2.C33H42F3N7O.C31H37F6N7O.C31H37F3N8O.C31H40F3N7O2.C30H37F3N6O/c1-20(2)43-19-33(5,36)45-30-25(34)16-23(17-27(30)43)29-26(35)18-37-32(40-29)39-28-9-8-24(31(38-28)44-21(3)4)22-10-12-42(13-11-22)15-14-41(6)7;1-20(2)43-19-33(3,36)44-31-25(34)16-23(17-27(31)43)30-26(35)18-37-32(40-30)39-28-9-8-24(29(38-28)22-6-7-22)21-10-12-42(13-11-21)15-14-41(4)5;1-18(2)44-17-30(3,34)45-27-22(32)14-20(15-24(27)44)26-23(33)16-38-29(41-26)40-25-7-6-21(28(39-25)31(35,36)37)19-8-10-43(11-9-19)13-12-42(4)5;1-19(2)42-18-31(3,34)43-29-23(32)14-21(15-26(29)42)28-24(33)17-36-30(39-28)38-27-7-6-22(25(16-35)37-27)20-8-10-41(11-9-20)13-12-40(4)5;1-19(2)41-18-31(3,34)43-28-23(32)15-21(16-25(28)41)27-24(33)17-35-30(38-27)37-26-8-7-22(29(36-26)42-6)20-9-11-40(12-10-20)14-13-39(4)5;1-17(2)26-21(19-9-11-38(6)12-10-19)7-8-25(35-26)36-29-34-15-23(32)27(37-29)20-13-22(31)28-24(14-20)39(18(3)4)16-30(5,33)40-28/h8-9,16-18,20-22H,10-15,19H2,1-7H3,(H,37,38,39,40);8-9,16-18,20-22H,6-7,10-15,19H2,1-5H3,(H,37,38,39,40);6-7,14-16,18-19H,8-13,17H2,1-5H3,(H,38,39,40,41);6-7,14-15,17,19-20H,8-13,18H2,1-5H3,(H,36,37,38,39);7-8,15-17,19-20H,9-14,18H2,1-6H3,(H,35,36,37,38);7-8,13-15,17-19H,9-12,16H2,1-6H3,(H,34,35,36,37).
What are the key properties of N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile?
N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile has a molecular weight of 3624.22 g/mol, XLogP of 37.32, 50 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyclopropyl-5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2-pyridinyl]-4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-methoxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-propan-2-yloxy-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine;4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-6-propan-2-yl-2-pyridinyl]pyrimidin-2-amine;6-[[4-(2,8-difluoro-2-methyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 163574005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).