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

C20H16ClN9O2 — CID 144566883

IUPAC5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc[nH]c1=O
InChIInChI=1S/C20H16ClN9O2/c1-10(27-17-15-16(24-8-23-15)25-9-26-17)18-28-12-5-2-4-11(21)14(12)20(32)30(18)29-13-6-3-7-22-19(13)31/h2-10,29H,1H3,(H,22,31)(H2,23,24,25,26,27)/t10-/m0/s1
InChIKeyHRTGIWNLIQUEJC-JTQLQIEISA-N
MW449.86 g/mol
LogP2.45
Rot. Bonds5

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

5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 144566883) has the molecular formula C20H16ClN9O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is 5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
PubChem CID144566883
Molecular FormulaC20H16ClN9O2
Molecular Weight449.86 g/mol
Exact Mass449.11
IUPAC Name5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc[nH]c1=O
InChIInChI=1S/C20H16ClN9O2/c1-10(27-17-15-16(24-8-23-15)25-9-26-17)18-28-12-5-2-4-11(21)14(12)20(32)30(18)29-13-6-3-7-22-19(13)31/h2-10,29H,1H3,(H,22,31)(H2,23,24,25,26,27)/t10-/m0/s1
InChIKeyHRTGIWNLIQUEJC-JTQLQIEISA-N
XLogP2.45
TPSA146.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331435
3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566844
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 90063422
3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 141459000
5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 73331433
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998
5-chloro-2-[2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one;hydrochloride
CID 166667038
3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566928
N-[(1S)-1-(5-chloro-4-pyrrolidin-1-ylquinazolin-2-yl)ethyl]-7H-purin-6-amine
CID 71142696
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 144566883) is 5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc[nH]c1=O.
What is the InChIKey of 5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The InChIKey is HRTGIWNLIQUEJC-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16ClN9O2/c1-10(27-17-15-16(24-8-23-15)25-9-26-17)18-28-12-5-2-4-11(21)14(12)20(32)30(18)29-13-6-3-7-22-19(13)31/h2-10,29H,1H3,(H,22,31)(H2,23,24,25,26,27)/t10-/m0/s1.
What are the key properties of 5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 449.86 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 144566883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).