7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C19H24F2N4OS — CID 138696308

IUPAC7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCNCC2)nc2cc(NC3CCCC3)c(F)c(F)c12
InChIInChI=1S/C19H24F2N4OS/c20-17-14(23-11-3-1-2-4-11)9-13-16(18(17)21)19(26)25-15(24-13)10-27-12-5-7-22-8-6-12/h9,11-12,22-23H,1-8,10H2,(H,24,25,26)
InChIKeyZZMXDEQKPDLFMW-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.54
Rot. Bonds5

About 7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one

7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696308) has the molecular formula C19H24F2N4OS and a molecular weight of 394.49 g/mol. Its IUPAC name is 7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696308
Molecular FormulaC19H24F2N4OS
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCNCC2)nc2cc(NC3CCCC3)c(F)c(F)c12
InChIInChI=1S/C19H24F2N4OS/c20-17-14(23-11-3-1-2-4-11)9-13-16(18(17)21)19(26)25-15(24-13)10-27-12-5-7-22-8-6-12/h9,11-12,22-23H,1-8,10H2,(H,24,25,26)
InChIKeyZZMXDEQKPDLFMW-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696308) is 7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCNCC2)nc2cc(NC3CCCC3)c(F)c(F)c12.
What is the InChIKey of 7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is ZZMXDEQKPDLFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4OS/c20-17-14(23-11-3-1-2-4-11)9-13-16(18(17)21)19(26)25-15(24-13)10-27-12-5-7-22-8-6-12/h9,11-12,22-23H,1-8,10H2,(H,24,25,26).
What are the key properties of 7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 394.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylamino)-5,6-difluoro-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).