4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one

C22H15ClFN7O2 — CID 137294839

IUPAC4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2nc[nH]c(=O)c12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H15ClFN7O2/c1-11(29-19-17-18(25-9-27-19)26-10-28-21(17)32)20-30-15-7-3-6-14(23)16(15)22(33)31(20)13-5-2-4-12(24)8-13/h2-11H,1H3,(H2,25,26,27,28,29,32)/t11-/m0/s1
InChIKeyVXFDNCHYLPXZGG-NSHDSACASA-N
MW463.86 g/mol
LogP3.38
Rot. Bonds4

About 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one

4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 137294839) has the molecular formula C22H15ClFN7O2 and a molecular weight of 463.86 g/mol. Its IUPAC name is 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID137294839
Molecular FormulaC22H15ClFN7O2
Molecular Weight463.86 g/mol
Exact Mass463.10
IUPAC Name4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2nc[nH]c(=O)c12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H15ClFN7O2/c1-11(29-19-17-18(25-9-27-19)26-10-28-21(17)32)20-30-15-7-3-6-14(23)16(15)22(33)31(20)13-5-2-4-12(24)8-13/h2-11H,1H3,(H2,25,26,27,28,29,32)/t11-/m0/s1
InChIKeyVXFDNCHYLPXZGG-NSHDSACASA-N
XLogP3.38
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.86
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 69374634
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
3-(2,4-difluorophenyl)-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043712
3-(2,4-difluorophenyl)-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044232
4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294818
5-chloro-2-[2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one;hydrochloride
CID 166667038
1-[3-[5-chloro-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea
CID 118571859
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73053371

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 137294839) is 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one is C[C@H](Nc1ncnc2nc[nH]c(=O)c12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is VXFDNCHYLPXZGG-NSHDSACASA-N. The full InChI is InChI=1S/C22H15ClFN7O2/c1-11(29-19-17-18(25-9-27-19)26-10-28-21(17)32)20-30-15-7-3-6-14(23)16(15)22(33)31(20)13-5-2-4-12(24)8-13/h2-11H,1H3,(H2,25,26,27,28,29,32)/t11-/m0/s1.
What are the key properties of 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one?
4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 463.86 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137294839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).