2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one

C23H18FN7O — CID 164626971

IUPAC2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIInChI=1S/C23H18FN7O/c24-14-8-9-17-16(10-14)23(32)31(15-4-2-1-3-5-15)22(29-17)18(13-6-7-13)30-21-19-20(26-11-25-19)27-12-28-21/h1-5,8-13,18H,6-7H2,(H2,25,26,27,28,30)/t18-/m0/s1
InChIKeyLMXZAHWOXLADSH-SFHVURJKSA-N
MW427.44 g/mol
LogP3.75
Rot. Bonds5

About 2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one

2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one (PubChem CID 164626971) has the molecular formula C23H18FN7O and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one
PubChem CID164626971
Molecular FormulaC23H18FN7O
Molecular Weight427.44 g/mol
Exact Mass427.16
IUPAC Name2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIInChI=1S/C23H18FN7O/c24-14-8-9-17-16(10-14)23(32)31(15-4-2-1-3-5-15)22(29-17)18(13-6-7-13)30-21-19-20(26-11-25-19)27-12-28-21/h1-5,8-13,18H,6-7H2,(H2,25,26,27,28,30)/t18-/m0/s1
InChIKeyLMXZAHWOXLADSH-SFHVURJKSA-N
XLogP3.75
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one (CID 164626971) is 2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one is O=c1c2cc(F)ccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1.
What is the InChIKey of 2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one?
The InChIKey is LMXZAHWOXLADSH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18FN7O/c24-14-8-9-17-16(10-14)23(32)31(15-4-2-1-3-5-15)22(29-17)18(13-6-7-13)30-21-19-20(26-11-25-19)27-12-28-21/h1-5,8-13,18H,6-7H2,(H2,25,26,27,28,30)/t18-/m0/s1.
What are the key properties of 2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one?
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one has a molecular weight of 427.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 164626971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).