7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one

C19H24F2N4OS — CID 138696405

IUPAC7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CS[C@@H]2CCNC[C@@H]2F)nc2cc(NC3CCCC3)cc(F)c12
InChIInChI=1S/C19H24F2N4OS/c20-13-7-12(23-11-3-1-2-4-11)8-15-18(13)19(26)25-17(24-15)10-27-16-5-6-22-9-14(16)21/h7-8,11,14,16,22-23H,1-6,9-10H2,(H,24,25,26)/t14-,16+/m0/s1
InChIKeyUZPRYFQLZJQBQC-GOEBONIOSA-N
MW394.49 g/mol
LogP3.35
Rot. Bonds5

About 7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one

7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 138696405) has the molecular formula C19H24F2N4OS and a molecular weight of 394.49 g/mol. Its IUPAC name is 7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID138696405
Molecular FormulaC19H24F2N4OS
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CS[C@@H]2CCNC[C@@H]2F)nc2cc(NC3CCCC3)cc(F)c12
InChIInChI=1S/C19H24F2N4OS/c20-13-7-12(23-11-3-1-2-4-11)8-15-18(13)19(26)25-17(24-15)10-27-16-5-6-22-9-14(16)21/h7-8,11,14,16,22-23H,1-6,9-10H2,(H,24,25,26)/t14-,16+/m0/s1
InChIKeyUZPRYFQLZJQBQC-GOEBONIOSA-N
XLogP3.35
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 138696405) is 7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CS[C@@H]2CCNC[C@@H]2F)nc2cc(NC3CCCC3)cc(F)c12.
What is the InChIKey of 7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is UZPRYFQLZJQBQC-GOEBONIOSA-N. The full InChI is InChI=1S/C19H24F2N4OS/c20-13-7-12(23-11-3-1-2-4-11)8-15-18(13)19(26)25-17(24-15)10-27-16-5-6-22-9-14(16)21/h7-8,11,14,16,22-23H,1-6,9-10H2,(H,24,25,26)/t14-,16+/m0/s1.
What are the key properties of 7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one?
7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 394.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylamino)-5-fluoro-2-[[(3S,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 138696405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).