N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine

C171H185F17N42O3 — CID 158030610

IUPACN-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCOCCN1CCC(=Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(C6CC6)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(CC(F)(F)F)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(CC(F)F)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(CCCO)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(CCO)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/2C29H33F2N7O.C29H31F2N7.C28H28F5N7.C28H29F4N7.C28H31F2N7O/c1-18(2)38-19(3)34-28-23(30)14-22(15-25(28)38)27-24(31)17-33-29(36-27)35-26-6-5-21(16-32-26)13-20-7-9-37(10-8-20)11-12-39-4;1-18(2)38-19(3)34-28-23(30)14-22(15-25(28)38)27-24(31)17-33-29(36-27)35-26-6-5-21(16-32-26)13-20-7-10-37(11-8-20)9-4-12-39;1-17(2)38-18(3)34-28-23(30)13-21(14-25(28)38)27-24(31)16-33-29(36-27)35-26-7-4-20(15-32-26)12-19-8-10-37(11-9-19)22-5-6-22;1-16(2)40-17(3)36-26-21(29)11-20(12-23(26)40)25-22(30)14-35-27(38-25)37-24-5-4-19(13-34-24)10-18-6-8-39(9-7-18)15-28(31,32)33;1-16(2)39-17(3)35-27-21(29)11-20(12-23(27)39)26-22(30)14-34-28(37-26)36-25-5-4-19(13-33-25)10-18-6-8-38(9-7-18)15-24(31)32;1-17(2)37-18(3)33-27-22(29)13-21(14-24(27)37)26-23(30)16-32-28(35-26)34-25-5-4-20(15-31-25)12-19-6-8-36(9-7-19)10-11-38/h5-6,13-18H,7-12H2,1-4H3,(H,32,33,35,36);5-6,13-18,39H,4,7-12H2,1-3H3,(H,32,33,35,36);4,7,12-17,22H,5-6,8-11H2,1-3H3,(H,32,33,35,36);4-5,10-14,16H,6-9,15H2,1-3H3,(H,34,35,37,38);4-5,10-14,16,24H,6-9,15H2,1-3H3,(H,33,34,36,37);4-5,12-17,38H,6-11H2,1-3H3,(H,31,32,34,35)
InChIKeyFHDFHULPTUXXDE-UHFFFAOYSA-N
MW3199.62 g/mol
LogP36.68
Rot. Bonds42

About N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine

N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 158030610) has the molecular formula C171H185F17N42O3 and a molecular weight of 3199.62 g/mol. Its IUPAC name is N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID158030610
Molecular FormulaC171H185F17N42O3
Molecular Weight3199.62 g/mol
Exact Mass3197.53
IUPAC NameN-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCOCCN1CCC(=Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(C6CC6)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(CC(F)(F)F)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(CC(F)F)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(CCCO)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(CCO)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/2C29H33F2N7O.C29H31F2N7.C28H28F5N7.C28H29F4N7.C28H31F2N7O/c1-18(2)38-19(3)34-28-23(30)14-22(15-25(28)38)27-24(31)17-33-29(36-27)35-26-6-5-21(16-32-26)13-20-7-9-37(10-8-20)11-12-39-4;1-18(2)38-19(3)34-28-23(30)14-22(15-25(28)38)27-24(31)17-33-29(36-27)35-26-6-5-21(16-32-26)13-20-7-10-37(11-8-20)9-4-12-39;1-17(2)38-18(3)34-28-23(30)13-21(14-25(28)38)27-24(31)16-33-29(36-27)35-26-7-4-20(15-32-26)12-19-8-10-37(11-9-19)22-5-6-22;1-16(2)40-17(3)36-26-21(29)11-20(12-23(26)40)25-22(30)14-35-27(38-25)37-24-5-4-19(13-34-24)10-18-6-8-39(9-7-18)15-28(31,32)33;1-16(2)39-17(3)35-27-21(29)11-20(12-23(27)39)26-22(30)14-34-28(37-26)36-25-5-4-19(13-33-25)10-18-6-8-38(9-7-18)15-24(31)32;1-17(2)37-18(3)33-27-22(29)13-21(14-24(27)37)26-23(30)16-32-28(35-26)34-25-5-4-20(15-31-25)12-19-6-8-36(9-7-19)10-11-38/h5-6,13-18H,7-12H2,1-4H3,(H,32,33,35,36);5-6,13-18,39H,4,7-12H2,1-3H3,(H,32,33,35,36);4,7,12-17,22H,5-6,8-11H2,1-3H3,(H,32,33,35,36);4-5,10-14,16H,6-9,15H2,1-3H3,(H,34,35,37,38);4-5,10-14,16,24H,6-9,15H2,1-3H3,(H,33,34,36,37);4-5,12-17,38H,6-11H2,1-3H3,(H,31,32,34,35)
InChIKeyFHDFHULPTUXXDE-UHFFFAOYSA-N
XLogP36.68
TPSA480.25 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds42
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003199.62
LogP ≤ 536.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Analyze N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[1-(2-methoxyethyl)piperidin-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 124114583
US11053238, Com. EX. 5
CID 135182139
US11053238, Example 16b
CID 162678193
5-fluoro-4-[(4R)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 162678194
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(4R)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]pyrimidin-2-amine
CID 162678195
5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 162678198
Abemaciclib metabolite M20
CID 139600311
N-[5-[[(2R)-2-[2-(diethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146327205
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327209
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327224
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327225
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5S)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327230

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine (CID 158030610) is N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine is COCCN1CCC(=Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(C6CC6)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(CC(F)(F)F)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(CC(F)F)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(CCCO)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(CCO)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is FHDFHULPTUXXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H33F2N7O.C29H31F2N7.C28H28F5N7.C28H29F4N7.C28H31F2N7O/c1-18(2)38-19(3)34-28-23(30)14-22(15-25(28)38)27-24(31)17-33-29(36-27)35-26-6-5-21(16-32-26)13-20-7-9-37(10-8-20)11-12-39-4;1-18(2)38-19(3)34-28-23(30)14-22(15-25(28)38)27-24(31)17-33-29(36-27)35-26-6-5-21(16-32-26)13-20-7-10-37(11-8-20)9-4-12-39;1-17(2)38-18(3)34-28-23(30)13-21(14-25(28)38)27-24(31)16-33-29(36-27)35-26-7-4-20(15-32-26)12-19-8-10-37(11-9-19)22-5-6-22;1-16(2)40-17(3)36-26-21(29)11-20(12-23(26)40)25-22(30)14-35-27(38-25)37-24-5-4-19(13-34-24)10-18-6-8-39(9-7-18)15-28(31,32)33;1-16(2)39-17(3)35-27-21(29)11-20(12-23(27)39)26-22(30)14-34-28(37-26)36-25-5-4-19(13-33-25)10-18-6-8-38(9-7-18)15-24(31)32;1-17(2)37-18(3)33-27-22(29)13-21(14-24(27)37)26-23(30)16-32-28(35-26)34-25-5-4-20(15-31-25)12-19-6-8-36(9-7-19)10-11-38/h5-6,13-18H,7-12H2,1-4H3,(H,32,33,35,36);5-6,13-18,39H,4,7-12H2,1-3H3,(H,32,33,35,36);4,7,12-17,22H,5-6,8-11H2,1-3H3,(H,32,33,35,36);4-5,10-14,16H,6-9,15H2,1-3H3,(H,34,35,37,38);4-5,10-14,16,24H,6-9,15H2,1-3H3,(H,33,34,36,37);4-5,12-17,38H,6-11H2,1-3H3,(H,31,32,34,35).
What are the key properties of N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine?
N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 3199.62 g/mol, XLogP of 36.68, 42 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 158030610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).