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

C23H19ClFN7O2 — CID 137305104

IUPAC4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2nc[nH]c(=O)c12)C1(C)Nc2cccc(Cl)c2C(=O)N1c1cccc(F)c1
InChIInChI=1S/C23H19ClFN7O2/c1-12(30-20-18-19(26-10-28-20)27-11-29-21(18)33)23(2)31-16-8-4-7-15(24)17(16)22(34)32(23)14-6-3-5-13(25)9-14/h3-12,31H,1-2H3,(H2,26,27,28,29,30,33)/t12-,23?/m0/s1
InChIKeyFTDPLIIRNXLEOT-AKYMPMEGSA-N
MW479.90 g/mol
LogP3.79
Rot. Bonds4

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

4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 137305104) has the molecular formula C23H19ClFN7O2 and a molecular weight of 479.90 g/mol. Its IUPAC name is 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID137305104
Molecular FormulaC23H19ClFN7O2
Molecular Weight479.90 g/mol
Exact Mass479.13
IUPAC Name4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2nc[nH]c(=O)c12)C1(C)Nc2cccc(Cl)c2C(=O)N1c1cccc(F)c1
InChIInChI=1S/C23H19ClFN7O2/c1-12(30-20-18-19(26-10-28-20)27-11-29-21(18)33)23(2)31-16-8-4-7-15(24)17(16)22(34)32(23)14-6-3-5-13(25)9-14/h3-12,31H,1-2H3,(H2,26,27,28,29,30,33)/t12-,23?/m0/s1
InChIKeyFTDPLIIRNXLEOT-AKYMPMEGSA-N
XLogP3.79
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gs-9901
CID 86763204
2,4-Diamino-6-{[(1s)-1-(5-Chloro-4-Oxo-3-Phenyl-3,4-Dihydroquinazolin-2-Yl)ethyl]amino}pyrimidine-5-Carbonitrile
CID 76286865
2,4-Bis(Azanyl)-6-[[(1~{s})-1-[5-Chloranyl-3-(5-Fluoranyl-4-Methyl-Pyridin-3-Yl)-4-Oxidanylidene-Quinazolin-2-Yl]ethyl]amino]pyrimidine-5-Carbonitrile
CID 86762886
N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548184
Frax486
CID 68060125
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71657825
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285654
5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 76285661
2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76286675
2-[(1S)-1-[[6-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76287568
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76287902
(S)-2-(1-(6-amino-5-(phenylethynyl)pyrimidin-4-ylamino)ethyl)-5-chloro-3-phenylquinazolin-4(3H)-one
CID 86723627

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 137305104) is 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-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)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one is C[C@H](Nc1ncnc2nc[nH]c(=O)c12)C1(C)Nc2cccc(Cl)c2C(=O)N1c1cccc(F)c1.
What is the InChIKey of 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is FTDPLIIRNXLEOT-AKYMPMEGSA-N. The full InChI is InChI=1S/C23H19ClFN7O2/c1-12(30-20-18-19(26-10-28-20)27-11-29-21(18)33)23(2)31-16-8-4-7-15(24)17(16)22(34)32(23)14-6-3-5-13(25)9-14/h3-12,31H,1-2H3,(H2,26,27,28,29,30,33)/t12-,23?/m0/s1.
What are the key properties of 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one?
4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 479.90 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-2-methyl-4-oxo-1H-quinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137305104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).