3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one

C23H24FN7O — CID 155546330

IUPAC3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2c(F)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1C1CCCCC1
InChIInChI=1S/C23H24FN7O/c24-15-8-4-9-16-18(15)23(32)31(14-6-2-1-3-7-14)21(29-16)17-10-5-11-30(17)22-19-20(26-12-25-19)27-13-28-22/h4,8-9,12-14,17H,1-3,5-7,10-11H2,(H,25,26,27,28)/t17-/m0/s1
InChIKeyNWBAYSZRNWNCJO-KRWDZBQOSA-N
MW433.49 g/mol
LogP4.05
Rot. Bonds3

About 3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one

3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 155546330) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
PubChem CID155546330
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2c(F)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1C1CCCCC1
InChIInChI=1S/C23H24FN7O/c24-15-8-4-9-16-18(15)23(32)31(14-6-2-1-3-7-14)21(29-16)17-10-5-11-30(17)22-19-20(26-12-25-19)27-13-28-22/h4,8-9,12-14,17H,1-3,5-7,10-11H2,(H,25,26,27,28)/t17-/m0/s1
InChIKeyNWBAYSZRNWNCJO-KRWDZBQOSA-N
XLogP4.05
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one (CID 155546330) is 3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one is O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is NWBAYSZRNWNCJO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24FN7O/c24-15-8-4-9-16-18(15)23(32)31(14-6-2-1-3-7-14)21(29-16)17-10-5-11-30(17)22-19-20(26-12-25-19)27-13-28-22/h4,8-9,12-14,17H,1-3,5-7,10-11H2,(H,25,26,27,28)/t17-/m0/s1.
What are the key properties of 3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 433.49 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 155546330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).