2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol

C26H29F3N4OS — CID 171598746

IUPAC2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol
SMILESCc1cc(SCc2ccccc2)ccc1Nc1ncc(C(F)(F)F)c(N2CC[C@H](C(C)(C)O)C2)n1
InChIInChI=1S/C26H29F3N4OS/c1-17-13-20(35-16-18-7-5-4-6-8-18)9-10-22(17)31-24-30-14-21(26(27,28)29)23(32-24)33-12-11-19(15-33)25(2,3)34/h4-10,13-14,19,34H,11-12,15-16H2,1-3H3,(H,30,31,32)/t19-/m0/s1
InChIKeyYZADDGYLVOIOBR-IBGZPJMESA-N
MW502.61 g/mol
LogP6.44
Rot. Bonds7

About 2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol

2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol (PubChem CID 171598746) has the molecular formula C26H29F3N4OS and a molecular weight of 502.61 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol
PubChem CID171598746
Molecular FormulaC26H29F3N4OS
Molecular Weight502.61 g/mol
Exact Mass502.20
IUPAC Name2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol
SMILESCc1cc(SCc2ccccc2)ccc1Nc1ncc(C(F)(F)F)c(N2CC[C@H](C(C)(C)O)C2)n1
InChIInChI=1S/C26H29F3N4OS/c1-17-13-20(35-16-18-7-5-4-6-8-18)9-10-22(17)31-24-30-14-21(26(27,28)29)23(32-24)33-12-11-19(15-33)25(2,3)34/h4-10,13-14,19,34H,11-12,15-16H2,1-3H3,(H,30,31,32)/t19-/m0/s1
InChIKeyYZADDGYLVOIOBR-IBGZPJMESA-N
XLogP6.44
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol
CID 170952507
2-N-(4-benzylsulfanyl-2-methylphenyl)-5-bromo-4-N-spiro[2.4]heptan-7-ylpyrimidine-2,4-diamine
CID 166117845
ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
CID 170954039
2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
CID 166118369
4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one
CID 170954043
N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952516
N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953905
ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952957
1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione
CID 170954056
N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide
CID 166118268
N-(2-methoxyphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 123660110
1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol
CID 170951827

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol?
The IUPAC name of 2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol (CID 171598746) is 2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol is Cc1cc(SCc2ccccc2)ccc1Nc1ncc(C(F)(F)F)c(N2CC[C@H](C(C)(C)O)C2)n1.
What is the InChIKey of 2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol?
The InChIKey is YZADDGYLVOIOBR-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29F3N4OS/c1-17-13-20(35-16-18-7-5-4-6-8-18)9-10-22(17)31-24-30-14-21(26(27,28)29)23(32-24)33-12-11-19(15-33)25(2,3)34/h4-10,13-14,19,34H,11-12,15-16H2,1-3H3,(H,30,31,32)/t19-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol?
2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol has a molecular weight of 502.61 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 171598746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).