N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone

C167H182F12N42O2 — CID 157311638

IUPACN-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone
SMILESCC(=C1CCN(C)CC1)c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.CC(=C1CCNCC1)c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.CCN1CCC(=C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(C(=O)CO)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCNCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/2C29H33F2N7.C28H29F2N7O2.C28H31F2N7.C27H29F2N7.C26H27F2N7/c1-17(2)37-10-8-20(9-11-37)12-21-6-7-26(32-15-21)35-29-33-16-24(31)27(36-29)22-13-23(30)28-25(14-22)38(18(3)4)19(5)34-28;1-6-37-11-9-20(10-12-37)18(4)21-7-8-26(32-15-21)35-29-33-16-24(31)27(36-29)22-13-23(30)28-25(14-22)38(17(2)3)19(5)34-28;1-16(2)37-17(3)33-27-21(29)11-20(12-23(27)37)26-22(30)14-32-28(35-26)34-24-5-4-19(13-31-24)10-18-6-8-36(9-7-18)25(39)15-38;1-16(2)37-18(4)33-27-22(29)12-21(13-24(27)37)26-23(30)15-32-28(35-26)34-25-7-6-20(14-31-25)17(3)19-8-10-36(5)11-9-19;1-15(2)36-17(4)33-26-21(28)11-20(12-23(26)36)25-22(29)14-32-27(35-25)34-24-6-5-19(13-31-24)16(3)18-7-9-30-10-8-18;1-15(2)35-16(3)32-25-20(27)11-19(12-22(25)35)24-21(28)14-31-26(34-24)33-23-5-4-18(13-30-23)10-17-6-8-29-9-7-17/h6-7,12-18H,8-11H2,1-5H3,(H,32,33,35,36);7-8,13-17H,6,9-12H2,1-5H3,(H,32,33,35,36);4-5,10-14,16,38H,6-9,15H2,1-3H3,(H,31,32,34,35);6-7,12-16H,8-11H2,1-5H3,(H,31,32,34,35);5-6,11-15,30H,7-10H2,1-4H3,(H,31,32,34,35);4-5,10-15,29H,6-9H2,1-3H3,(H,30,31,33,34)
InChIKeyBDCLSMHCYFIWJG-UHFFFAOYSA-N
MW3037.56 g/mol
LogP35.99
Rot. Bonds33

About N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone

N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone (PubChem CID 157311638) has the molecular formula C167H182F12N42O2 and a molecular weight of 3037.56 g/mol. Its IUPAC name is N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone.

Molecular Properties

Compound NameN-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone
PubChem CID157311638
Molecular FormulaC167H182F12N42O2
Molecular Weight3037.56 g/mol
Exact Mass3035.52
IUPAC NameN-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone
SMILESCC(=C1CCN(C)CC1)c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.CC(=C1CCNCC1)c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.CCN1CCC(=C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(C(=O)CO)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCNCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/2C29H33F2N7.C28H29F2N7O2.C28H31F2N7.C27H29F2N7.C26H27F2N7/c1-17(2)37-10-8-20(9-11-37)12-21-6-7-26(32-15-21)35-29-33-16-24(31)27(36-29)22-13-23(30)28-25(14-22)38(18(3)4)19(5)34-28;1-6-37-11-9-20(10-12-37)18(4)21-7-8-26(32-15-21)35-29-33-16-24(31)27(36-29)22-13-23(30)28-25(14-22)38(17(2)3)19(5)34-28;1-16(2)37-17(3)33-27-21(29)11-20(12-23(27)37)26-22(30)14-32-28(35-26)34-24-5-4-19(13-31-24)10-18-6-8-36(9-7-18)25(39)15-38;1-16(2)37-18(4)33-27-22(29)12-21(13-24(27)37)26-23(30)15-32-28(35-26)34-25-7-6-20(14-31-25)17(3)19-8-10-36(5)11-9-19;1-15(2)36-17(4)33-26-21(28)11-20(12-23(26)36)25-22(29)14-32-27(35-25)34-24-6-5-19(13-31-24)16(3)18-7-9-30-10-8-18;1-15(2)35-16(3)32-25-20(27)11-19(12-22(25)35)24-21(28)14-31-26(34-24)33-23-5-4-18(13-30-23)10-17-6-8-29-9-7-17/h6-7,12-18H,8-11H2,1-5H3,(H,32,33,35,36);7-8,13-17H,6,9-12H2,1-5H3,(H,32,33,35,36);4-5,10-14,16,38H,6-9,15H2,1-3H3,(H,31,32,34,35);6-7,12-16H,8-11H2,1-5H3,(H,31,32,34,35);5-6,11-15,30H,7-10H2,1-4H3,(H,31,32,34,35);4-5,10-15,29H,6-9H2,1-3H3,(H,30,31,33,34)
InChIKeyBDCLSMHCYFIWJG-UHFFFAOYSA-N
XLogP35.99
TPSA485.44 Ų
H-Bond Donors9
H-Bond Acceptors43
Rotatable Bonds33
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003037.56
LogP ≤ 535.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1043

Analyze N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
CID 118700794
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxypropan-1-one
CID 124114544
US10696678, Example 21
CID 129102642
US11351170, Example 2
CID 137513247
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-morpholin-4-ylethanone
CID 124114319
2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 130196796
2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 130196801
US10696678, Example 15
CID 129102641
1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 146327231
1-[(5R)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 146327249
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58032105
[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 87082644

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone?
The IUPAC name of N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone (CID 157311638) is N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone.
What is the SMILES notation for N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone?
The canonical SMILES for N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone is CC(=C1CCN(C)CC1)c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.CC(=C1CCNCC1)c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.CCN1CCC(=C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(C(=O)CO)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C=C5CCNCC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone?
The InChIKey is BDCLSMHCYFIWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H33F2N7.C28H29F2N7O2.C28H31F2N7.C27H29F2N7.C26H27F2N7/c1-17(2)37-10-8-20(9-11-37)12-21-6-7-26(32-15-21)35-29-33-16-24(31)27(36-29)22-13-23(30)28-25(14-22)38(18(3)4)19(5)34-28;1-6-37-11-9-20(10-12-37)18(4)21-7-8-26(32-15-21)35-29-33-16-24(31)27(36-29)22-13-23(30)28-25(14-22)38(17(2)3)19(5)34-28;1-16(2)37-17(3)33-27-21(29)11-20(12-23(27)37)26-22(30)14-32-28(35-26)34-24-5-4-19(13-31-24)10-18-6-8-36(9-7-18)25(39)15-38;1-16(2)37-18(4)33-27-22(29)12-21(13-24(27)37)26-23(30)15-32-28(35-26)34-25-7-6-20(14-31-25)17(3)19-8-10-36(5)11-9-19;1-15(2)36-17(4)33-26-21(28)11-20(12-23(26)36)25-22(29)14-32-27(35-25)34-24-6-5-19(13-31-24)16(3)18-7-9-30-10-8-18;1-15(2)35-16(3)32-25-20(27)11-19(12-22(25)35)24-21(28)14-31-26(34-24)33-23-5-4-18(13-30-23)10-17-6-8-29-9-7-17/h6-7,12-18H,8-11H2,1-5H3,(H,32,33,35,36);7-8,13-17H,6,9-12H2,1-5H3,(H,32,33,35,36);4-5,10-14,16,38H,6-9,15H2,1-3H3,(H,31,32,34,35);6-7,12-16H,8-11H2,1-5H3,(H,31,32,34,35);5-6,11-15,30H,7-10H2,1-4H3,(H,31,32,34,35);4-5,10-15,29H,6-9H2,1-3H3,(H,30,31,33,34).
What are the key properties of N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone?
N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone has a molecular weight of 3037.56 g/mol, XLogP of 35.99, 33 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-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-(1-methylpiperidin-4-ylidene)ethyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperidin-4-ylideneethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-4-ylidenemethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-2-amine;1-[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]-2-hydroxyethanone is sourced from PubChem (CID 157311638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).