3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

C21H18N8O — CID 73330998

IUPAC3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)n1Nc1ccccc1
InChIInChI=1S/C21H18N8O/c1-13(26-19-17-18(23-11-22-17)24-12-25-19)20-27-16-10-6-5-9-15(16)21(30)29(20)28-14-7-3-2-4-8-14/h2-13,28H,1H3,(H2,22,23,24,25,26)
InChIKeyKBVUMTMREQFRRO-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.11
Rot. Bonds5

About 3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 73330998) has the molecular formula C21H18N8O and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
PubChem CID73330998
Molecular FormulaC21H18N8O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)n1Nc1ccccc1
InChIInChI=1S/C21H18N8O/c1-13(26-19-17-18(23-11-22-17)24-12-25-19)20-27-16-10-6-5-9-15(16)21(30)29(20)28-14-7-3-2-4-8-14/h2-13,28H,1H3,(H2,22,23,24,25,26)
InChIKeyKBVUMTMREQFRRO-UHFFFAOYSA-N
XLogP3.11
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 141459000
3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane
CID 144567018
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 90063422
5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331435
3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
CID 73332637
2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
CID 136602511
3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566844
6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 129129564
5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566883

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 73330998) is 3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is CC(Nc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)n1Nc1ccccc1.
What is the InChIKey of 3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The InChIKey is KBVUMTMREQFRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O/c1-13(26-19-17-18(23-11-22-17)24-12-25-19)20-27-16-10-6-5-9-15(16)21(30)29(20)28-14-7-3-2-4-8-14/h2-13,28H,1H3,(H2,22,23,24,25,26).
What are the key properties of 3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 398.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 73330998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).