7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one

C20H26FN3O2S — CID 138696942

IUPAC7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCC(O)CC2)nc2cc(NC3CCCC3)c(F)cc12
InChIInChI=1S/C20H26FN3O2S/c21-16-9-15-17(10-18(16)22-12-3-1-2-4-12)23-19(24-20(15)26)11-27-14-7-5-13(25)6-8-14/h9-10,12-14,22,25H,1-8,11H2,(H,23,24,26)
InChIKeyULWIHNKHBAXLQX-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.95
Rot. Bonds5

About 7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one

7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 138696942) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is 7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID138696942
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCC(O)CC2)nc2cc(NC3CCCC3)c(F)cc12
InChIInChI=1S/C20H26FN3O2S/c21-16-9-15-17(10-18(16)22-12-3-1-2-4-12)23-19(24-20(15)26)11-27-14-7-5-13(25)6-8-14/h9-10,12-14,22,25H,1-8,11H2,(H,23,24,26)
InChIKeyULWIHNKHBAXLQX-UHFFFAOYSA-N
XLogP3.95
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
CID 138697008
7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
CID 138697291
7-(cyclopentylamino)-5-fluoro-2-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 155899179
7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696308
5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696339
7-[(1-acetylpiperidin-4-yl)methylamino]-5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138696351
5,6-difluoro-7-(oxan-4-ylmethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696353
5,6-difluoro-7-[[(3R)-oxan-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696357
5,6-difluoro-7-(oxan-3-ylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696360
5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[(4-methoxycyclohexyl)amino]-3H-quinazolin-4-one
CID 138696401
7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 138696405
5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[(3R)-oxan-3-yl]amino]-3H-quinazolin-4-one
CID 138696429

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one (CID 138696942) is 7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(NC3CCCC3)c(F)cc12.
What is the InChIKey of 7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is ULWIHNKHBAXLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2S/c21-16-9-15-17(10-18(16)22-12-3-1-2-4-12)23-19(24-20(15)26)11-27-14-7-5-13(25)6-8-14/h9-10,12-14,22,25H,1-8,11H2,(H,23,24,26).
What are the key properties of 7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 391.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 138696942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).