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

C19H14ClN9O — CID 123870667

IUPAC5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc(CNc2ncnc3nc[nH]c23)n1Nc1ccncc1
InChIInChI=1S/C19H14ClN9O/c20-12-2-1-3-13-15(12)19(30)29(28-11-4-6-21-7-5-11)14(27-13)8-22-17-16-18(24-9-23-16)26-10-25-17/h1-7,9-10H,8H2,(H,21,28)(H2,22,23,24,25,26)
InChIKeyWMOVZKNMADJVPU-UHFFFAOYSA-N
MW419.84 g/mol
LogP2.60
Rot. Bonds5

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

5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one (PubChem CID 123870667) has the molecular formula C19H14ClN9O and a molecular weight of 419.84 g/mol. Its IUPAC name is 5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
PubChem CID123870667
Molecular FormulaC19H14ClN9O
Molecular Weight419.84 g/mol
Exact Mass419.10
IUPAC Name5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc(CNc2ncnc3nc[nH]c23)n1Nc1ccncc1
InChIInChI=1S/C19H14ClN9O/c20-12-2-1-3-13-15(12)19(30)29(28-11-4-6-21-7-5-11)14(27-13)8-22-17-16-18(24-9-23-16)26-10-25-17/h1-7,9-10H,8H2,(H,21,28)(H2,22,23,24,25,26)
InChIKeyWMOVZKNMADJVPU-UHFFFAOYSA-N
XLogP2.60
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 144567069
5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 73331433
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
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 90063422
ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 144566973
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 20871489
CID 87729254
CID 87729254
1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea
CID 139556614
5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566883
5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331435
N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine
CID 69242166

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one?
The IUPAC name of 5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one (CID 123870667) is 5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one?
The canonical SMILES for 5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one is O=c1c2c(Cl)cccc2nc(CNc2ncnc3nc[nH]c23)n1Nc1ccncc1.
What is the InChIKey of 5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one?
The InChIKey is WMOVZKNMADJVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN9O/c20-12-2-1-3-13-15(12)19(30)29(28-11-4-6-21-7-5-11)14(27-13)8-22-17-16-18(24-9-23-16)26-10-25-17/h1-7,9-10H,8H2,(H,21,28)(H2,22,23,24,25,26).
What are the key properties of 5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one?
5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one has a molecular weight of 419.84 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one is sourced from PubChem (CID 123870667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).