N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C174H210F12N42O6S6 — CID 158103123

IUPACN-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCC(C(SC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC(C(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)S(C)(=O)=O)CC1.CCN1CCC([C@@H](SC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC([C@@H](c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)S(C)(=O)=O)CC1.CCN1CCC([C@H](SC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC([C@H](c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)S(C)(=O)=O)CC1
InChIInChI=1S/3C29H35F2N7O2S.3C29H35F2N7S/c3*1-6-37-11-9-19(10-12-37)28(41(5,39)40)20-7-8-25(32-15-20)35-29-33-16-23(31)26(36-29)21-13-22(30)27-24(14-21)38(17(2)3)18(4)34-27;3*1-6-37-11-9-19(10-12-37)28(39-5)20-7-8-25(32-15-20)35-29-33-16-23(31)26(36-29)21-13-22(30)27-24(14-21)38(17(2)3)18(4)34-27/h3*7-8,13-17,19,28H,6,9-12H2,1-5H3,(H,32,33,35,36);3*7-8,13-17,19,28H,6,9-12H2,1-5H3,(H,32,33,35,36)/t2*28-;;2*28-;/m10.10./s1
InChIKeyFPMVXRWNHUGFBL-WALXUQPWSA-N
MW3406.26 g/mol
LogP37.66
Rot. Bonds48

About N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 158103123) has the molecular formula C174H210F12N42O6S6 and a molecular weight of 3406.26 g/mol. Its IUPAC name is N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID158103123
Molecular FormulaC174H210F12N42O6S6
Molecular Weight3406.26 g/mol
Exact Mass3403.56
IUPAC NameN-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCC(C(SC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC(C(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)S(C)(=O)=O)CC1.CCN1CCC([C@@H](SC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC([C@@H](c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)S(C)(=O)=O)CC1.CCN1CCC([C@H](SC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC([C@H](c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)S(C)(=O)=O)CC1
InChIInChI=1S/3C29H35F2N7O2S.3C29H35F2N7S/c3*1-6-37-11-9-19(10-12-37)28(41(5,39)40)20-7-8-25(32-15-20)35-29-33-16-23(31)26(36-29)21-13-22(30)27-24(14-21)38(17(2)3)18(4)34-27;3*1-6-37-11-9-19(10-12-37)28(39-5)20-7-8-25(32-15-20)35-29-33-16-23(31)26(36-29)21-13-22(30)27-24(14-21)38(17(2)3)18(4)34-27/h3*7-8,13-17,19,28H,6,9-12H2,1-5H3,(H,32,33,35,36);3*7-8,13-17,19,28H,6,9-12H2,1-5H3,(H,32,33,35,36)/t2*28-;;2*28-;/m10.10./s1
InChIKeyFPMVXRWNHUGFBL-WALXUQPWSA-N
XLogP37.66
TPSA532.98 Ų
H-Bond Donors6
H-Bond Acceptors51
Rotatable Bonds48
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003406.26
LogP ≤ 537.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1051

Analyze N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859708
N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118860139
[2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 130196731
N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 130196876
N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 130196964
N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 145006852
3-[4-[[6-[[5-Fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propane-1-sulfonic acid
CID 146206398
N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146603850
N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146605122
N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146605136
N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146605140
1-[5-(2-Aminopyrimidin-4-yl)-1-(4,4-difluorocyclohexyl)-4-(4-fluorophenyl)imidazol-2-yl]-4-[2-[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-[(1,1-dioxothian-4-yl)amino]pyrimidin-1-ium-1-yl]-3-cyclopentyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-1-ium-2-amine
CID 146951538

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 158103123) is N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CCC(C(SC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC(C(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)S(C)(=O)=O)CC1.CCN1CCC([C@@H](SC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC([C@@H](c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)S(C)(=O)=O)CC1.CCN1CCC([C@H](SC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC([C@H](c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)S(C)(=O)=O)CC1.
What is the InChIKey of N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is FPMVXRWNHUGFBL-WALXUQPWSA-N. The full InChI is InChI=1S/3C29H35F2N7O2S.3C29H35F2N7S/c3*1-6-37-11-9-19(10-12-37)28(41(5,39)40)20-7-8-25(32-15-20)35-29-33-16-23(31)26(36-29)21-13-22(30)27-24(14-21)38(17(2)3)18(4)34-27;3*1-6-37-11-9-19(10-12-37)28(39-5)20-7-8-25(32-15-20)35-29-33-16-23(31)26(36-29)21-13-22(30)27-24(14-21)38(17(2)3)18(4)34-27/h3*7-8,13-17,19,28H,6,9-12H2,1-5H3,(H,32,33,35,36);3*7-8,13-17,19,28H,6,9-12H2,1-5H3,(H,32,33,35,36)/t2*28-;;2*28-;/m10.10./s1.
What are the key properties of N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 3406.26 g/mol, XLogP of 37.66, 48 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfanylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(R)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 158103123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).