2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one

C21H15ClF2N8O — CID 69374634

IUPAC2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
SMILESC[C@H](Nc1nc(N)nc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H15ClF2N8O/c1-9(28-18-16-17(27-8-26-16)30-21(25)31-18)19-29-14-4-2-3-13(22)15(14)20(33)32(19)12-6-10(23)5-11(24)7-12/h2-9H,1H3,(H4,25,26,27,28,30,31)/t9-/m0/s1
InChIKeyYTXJGWGRBHUZTM-VIFPVBQESA-N
MW468.86 g/mol
LogP3.74
Rot. Bonds4

About 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one

2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (PubChem CID 69374634) has the molecular formula C21H15ClF2N8O and a molecular weight of 468.86 g/mol. Its IUPAC name is 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
PubChem CID69374634
Molecular FormulaC21H15ClF2N8O
Molecular Weight468.86 g/mol
Exact Mass468.10
IUPAC Name2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
SMILESC[C@H](Nc1nc(N)nc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H15ClF2N8O/c1-9(28-18-16-17(27-8-26-16)30-21(25)31-18)19-29-14-4-2-3-13(22)15(14)20(33)32(19)12-6-10(23)5-11(24)7-12/h2-9H,1H3,(H4,25,26,27,28,30,31)/t9-/m0/s1
InChIKeyYTXJGWGRBHUZTM-VIFPVBQESA-N
XLogP3.74
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 11611303
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3-fluorophenyl)-6-methylpyrido[3,2-d]pyrimidin-4-one
CID 66864069
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294839
2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one
CID 166785311
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118677920
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one
CID 118044212
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one
CID 123377877
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (CID 69374634) is 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is C[C@H](Nc1nc(N)nc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The InChIKey is YTXJGWGRBHUZTM-VIFPVBQESA-N. The full InChI is InChI=1S/C21H15ClF2N8O/c1-9(28-18-16-17(27-8-26-16)30-21(25)31-18)19-29-14-4-2-3-13(22)15(14)20(33)32(19)12-6-10(23)5-11(24)7-12/h2-9H,1H3,(H4,25,26,27,28,30,31)/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one has a molecular weight of 468.86 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 69374634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).