2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one

C22H19FN8O — CID 138466929

IUPAC2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one
SMILESCC[C@](N)(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H19FN8O/c1-2-22(24,30-19-17-18(26-11-25-17)27-12-28-19)21-29-15-10-6-9-14(23)16(15)20(32)31(21)13-7-4-3-5-8-13/h3-12H,2,24H2,1H3,(H2,25,26,27,28,30)/t22-/m0/s1
InChIKeyAYAFYJSUDMKDDR-QFIPXVFZSA-N
MW430.45 g/mol
LogP2.82
Rot. Bonds5

About 2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one

2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one (PubChem CID 138466929) has the molecular formula C22H19FN8O and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one
PubChem CID138466929
Molecular FormulaC22H19FN8O
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one
SMILESCC[C@](N)(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H19FN8O/c1-2-22(24,30-19-17-18(26-11-25-17)27-12-28-19)21-29-15-10-6-9-14(23)16(15)20(32)31(21)13-7-4-3-5-8-13/h3-12H,2,24H2,1H3,(H2,25,26,27,28,30)/t22-/m0/s1
InChIKeyAYAFYJSUDMKDDR-QFIPXVFZSA-N
XLogP2.82
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one
CID 71660372
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one
CID 129126439
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine
CID 144835055
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633
3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine
CID 144835464
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338
ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine
CID 144835192
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one (CID 138466929) is 2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one is CC[C@](N)(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one?
The InChIKey is AYAFYJSUDMKDDR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19FN8O/c1-2-22(24,30-19-17-18(26-11-25-17)27-12-28-19)21-29-15-10-6-9-14(23)16(15)20(32)31(21)13-7-4-3-5-8-13/h3-12H,2,24H2,1H3,(H2,25,26,27,28,30)/t22-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one?
2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one has a molecular weight of 430.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 138466929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).