5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one

C23H29F5N4O2S — CID 138696811

IUPAC5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCC(O)CC2)nc2cc(NC3CCN(CCC(F)(F)F)CC3)c(F)c(F)c12
InChIInChI=1S/C23H29F5N4O2S/c24-20-17(29-13-5-8-32(9-6-13)10-7-23(26,27)28)11-16-19(21(20)25)22(34)31-18(30-16)12-35-15-3-1-14(33)2-4-15/h11,13-15,29,33H,1-10,12H2,(H,30,31,34)
InChIKeyXUEKJFJYURCZKC-UHFFFAOYSA-N
MW520.57 g/mol
LogP4.57
Rot. Bonds7

About 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one

5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one (PubChem CID 138696811) has the molecular formula C23H29F5N4O2S and a molecular weight of 520.57 g/mol. Its IUPAC name is 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
PubChem CID138696811
Molecular FormulaC23H29F5N4O2S
Molecular Weight520.57 g/mol
Exact Mass520.19
IUPAC Name5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCC(O)CC2)nc2cc(NC3CCN(CCC(F)(F)F)CC3)c(F)c(F)c12
InChIInChI=1S/C23H29F5N4O2S/c24-20-17(29-13-5-8-32(9-6-13)10-7-23(26,27)28)11-16-19(21(20)25)22(34)31-18(30-16)12-35-15-3-1-14(33)2-4-15/h11,13-15,29,33H,1-10,12H2,(H,30,31,34)
InChIKeyXUEKJFJYURCZKC-UHFFFAOYSA-N
XLogP4.57
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one 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

7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one
CID 142611399
7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138696942
5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138697166
5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697243
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138696955
5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697103
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175055462
4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid
CID 138697367
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-quinazolin-4-one
CID 138697104
2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175701929
tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate
CID 138697377
5-fluoro-7-[(3-fluoropiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 138697234

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one?
The IUPAC name of 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one (CID 138696811) is 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one.
What is the SMILES notation for 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one?
The canonical SMILES for 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(NC3CCN(CCC(F)(F)F)CC3)c(F)c(F)c12.
What is the InChIKey of 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one?
The InChIKey is XUEKJFJYURCZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F5N4O2S/c24-20-17(29-13-5-8-32(9-6-13)10-7-23(26,27)28)11-16-19(21(20)25)22(34)31-18(30-16)12-35-15-3-1-14(33)2-4-15/h11,13-15,29,33H,1-10,12H2,(H,30,31,34).
What are the key properties of 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one?
5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one has a molecular weight of 520.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one is sourced from PubChem (CID 138696811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).