ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one

C22H23N9O — CID 144567069

IUPACethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
SMILESCC.Cc1cccc2nc(CNc3ncnc4nc[nH]c34)n(Nc3ccncc3)c(=O)c12
InChIInChI=1S/C20H17N9O.C2H6/c1-12-3-2-4-14-16(12)20(30)29(28-13-5-7-21-8-6-13)15(27-14)9-22-18-17-19(24-10-23-17)26-11-25-18;1-2/h2-8,10-11H,9H2,1H3,(H,21,28)(H2,22,23,24,25,26);1-2H3
InChIKeyKJWFLXORXLDKOB-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.28
Rot. Bonds5

About ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one

ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one (PubChem CID 144567069) has the molecular formula C22H23N9O and a molecular weight of 429.49 g/mol. Its IUPAC name is ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one.

Molecular Properties

Compound Nameethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
PubChem CID144567069
Molecular FormulaC22H23N9O
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Nameethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
SMILESCC.Cc1cccc2nc(CNc3ncnc4nc[nH]c34)n(Nc3ccncc3)c(=O)c12
InChIInChI=1S/C20H17N9O.C2H6/c1-12-3-2-4-14-16(12)20(30)29(28-13-5-7-21-8-6-13)15(27-14)9-22-18-17-19(24-10-23-17)26-11-25-18;1-2/h2-8,10-11H,9H2,1H3,(H,21,28)(H2,22,23,24,25,26);1-2H3
InChIKeyKJWFLXORXLDKOB-UHFFFAOYSA-N
XLogP3.28
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 123870667
3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane
CID 144567045
ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 144566973
5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 73331433
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one
CID 11847666
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one
CID 11847695
3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 20871489
3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566844
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 90063422
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane
CID 144567018

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one?
The IUPAC name of ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one (CID 144567069) is ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one.
What is the SMILES notation for ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one?
The canonical SMILES for ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one is CC.Cc1cccc2nc(CNc3ncnc4nc[nH]c34)n(Nc3ccncc3)c(=O)c12.
What is the InChIKey of ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one?
The InChIKey is KJWFLXORXLDKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N9O.C2H6/c1-12-3-2-4-14-16(12)20(30)29(28-13-5-7-21-8-6-13)15(27-14)9-22-18-17-19(24-10-23-17)26-11-25-18;1-2/h2-8,10-11H,9H2,1H3,(H,21,28)(H2,22,23,24,25,26);1-2H3.
What are the key properties of ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one?
ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one has a molecular weight of 429.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one is sourced from PubChem (CID 144567069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).