5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one

C21H18ClN9O — CID 73331433

IUPAC5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccncc1
InChIInChI=1S/C21H18ClN9O/c1-2-14(28-19-17-18(25-10-24-17)26-11-27-19)20-29-15-5-3-4-13(22)16(15)21(32)31(20)30-12-6-8-23-9-7-12/h3-11,14H,2H2,1H3,(H,23,30)(H2,24,25,26,27,28)
InChIKeyWYPVAHIUOWHZAA-UHFFFAOYSA-N
MW447.89 g/mol
LogP3.55
Rot. Bonds6

About 5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one

5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one (PubChem CID 73331433) has the molecular formula C21H18ClN9O and a molecular weight of 447.89 g/mol. Its IUPAC name is 5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
PubChem CID73331433
Molecular FormulaC21H18ClN9O
Molecular Weight447.89 g/mol
Exact Mass447.13
IUPAC Name5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccncc1
InChIInChI=1S/C21H18ClN9O/c1-2-14(28-19-17-18(25-10-24-17)26-11-27-19)20-29-15-5-3-4-13(22)16(15)21(32)31(20)30-12-6-8-23-9-7-12/h3-11,14H,2H2,1H3,(H,23,30)(H2,24,25,26,27,28)
InChIKeyWYPVAHIUOWHZAA-UHFFFAOYSA-N
XLogP3.55
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
CID 73332637
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 123870667
5-chloro-3-(2-methyl-3-pyridinyl)-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 122501903
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile
CID 144567178
5-chloro-3-[(1-methyl-6-oxo-3-pyridinyl)amino]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331435
5-chloro-3-[(2-oxo-1H-pyridin-3-yl)amino]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566883
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one?
The IUPAC name of 5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one (CID 73331433) is 5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one?
The canonical SMILES for 5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one is CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccncc1.
What is the InChIKey of 5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one?
The InChIKey is WYPVAHIUOWHZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN9O/c1-2-14(28-19-17-18(25-10-24-17)26-11-27-19)20-29-15-5-3-4-13(22)16(15)21(32)31(20)30-12-6-8-23-9-7-12/h3-11,14H,2H2,1H3,(H,23,30)(H2,24,25,26,27,28).
What are the key properties of 5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one?
5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one has a molecular weight of 447.89 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one is sourced from PubChem (CID 73331433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).