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

C21H16ClFN8O — CID 141459000

IUPAC3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cc(F)cc(Cl)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C21H16ClFN8O/c1-11(28-19-17-18(25-9-24-17)26-10-27-19)20-29-15-8-12(23)7-14(22)16(15)21(32)31(20)30-13-5-3-2-4-6-13/h2-11,30H,1H3,(H2,24,25,26,27,28)/t11-/m0/s1
InChIKeyLZKHGKOFXOVBQZ-NSHDSACASA-N
MW450.87 g/mol
LogP3.90
Rot. Bonds5

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

3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 141459000) has the molecular formula C21H16ClFN8O and a molecular weight of 450.87 g/mol. Its IUPAC name is 3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
PubChem CID141459000
Molecular FormulaC21H16ClFN8O
Molecular Weight450.87 g/mol
Exact Mass450.11
IUPAC Name3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cc(F)cc(Cl)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C21H16ClFN8O/c1-11(28-19-17-18(25-9-24-17)26-10-27-19)20-29-15-8-12(23)7-14(22)16(15)21(32)31(20)30-13-5-3-2-4-6-13/h2-11,30H,1H3,(H2,24,25,26,27,28)/t11-/m0/s1
InChIKeyLZKHGKOFXOVBQZ-NSHDSACASA-N
XLogP3.90
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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)ethyl]quinazolin-4-one
CID 73331000
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998
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
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)propyl]quinazolin-4-one
CID 73332633
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566844
5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 73331433
3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566928

Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 141459000) is 3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cc(F)cc(Cl)c2c(=O)n1Nc1ccccc1.
What is the InChIKey of 3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The InChIKey is LZKHGKOFXOVBQZ-NSHDSACASA-N. The full InChI is InChI=1S/C21H16ClFN8O/c1-11(28-19-17-18(25-9-24-17)26-10-27-19)20-29-15-8-12(23)7-14(22)16(15)21(32)31(20)30-13-5-3-2-4-6-13/h2-11,30H,1H3,(H2,24,25,26,27,28)/t11-/m0/s1.
What are the key properties of 3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 450.87 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 141459000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).