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

C22H19ClN8O — CID 90063422

IUPAC3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C22H19ClN8O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(32)31(21)30-13-7-4-3-5-8-13/h3-12,15,30H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyBDMALJYJFABUKZ-HNNXBMFYSA-N
MW446.90 g/mol
LogP4.15
Rot. Bonds6

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

3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (PubChem CID 90063422) has the molecular formula C22H19ClN8O and a molecular weight of 446.90 g/mol. Its IUPAC name is 3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
PubChem CID90063422
Molecular FormulaC22H19ClN8O
Molecular Weight446.90 g/mol
Exact Mass446.14
IUPAC Name3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C22H19ClN8O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(32)31(21)30-13-7-4-3-5-8-13/h3-12,15,30H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyBDMALJYJFABUKZ-HNNXBMFYSA-N
XLogP4.15
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one with MolForge

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Related Compounds

5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 73331433
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
ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile
CID 144567178
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
5-chloro-3-(2-methyl-3-pyridinyl)-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 122501903
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
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-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998

Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (CID 90063422) is 3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1Nc1ccccc1.
What is the InChIKey of 3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The InChIKey is BDMALJYJFABUKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19ClN8O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(32)31(21)30-13-7-4-3-5-8-13/h3-12,15,30H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1.
What are the key properties of 3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one has a molecular weight of 446.90 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 90063422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).