2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one

C22H20ClFN7O2P — CID 166785311

IUPAC2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one
SMILESCC(=O)c1c(N)nc(N)nc1NC(C)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(P)c1
InChIInChI=1S/C22H20ClFN7O2P/c1-9(27-19-16(10(2)32)18(25)29-22(26)30-19)20-28-15-5-3-4-14(23)17(15)21(33)31(20)12-6-11(24)7-13(34)8-12/h3-9H,34H2,1-2H3,(H5,25,26,27,29,30)
InChIKeySPMIZBBCABXWRC-UHFFFAOYSA-N
MW499.87 g/mol
LogP3.01
Rot. Bonds5

About 2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one

2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one (PubChem CID 166785311) has the molecular formula C22H20ClFN7O2P and a molecular weight of 499.87 g/mol. Its IUPAC name is 2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one
PubChem CID166785311
Molecular FormulaC22H20ClFN7O2P
Molecular Weight499.87 g/mol
Exact Mass499.11
IUPAC Name2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one
SMILESCC(=O)c1c(N)nc(N)nc1NC(C)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(P)c1
InChIInChI=1S/C22H20ClFN7O2P/c1-9(27-19-16(10(2)32)18(25)29-22(26)30-19)20-28-15-5-3-4-14(23)17(15)21(33)31(20)12-6-11(24)7-13(34)8-12/h3-9H,34H2,1-2H3,(H5,25,26,27,29,30)
InChIKeySPMIZBBCABXWRC-UHFFFAOYSA-N
XLogP3.01
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.87
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 69374634
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118677920
3-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-3-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 118677550
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[[1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90236010
tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279
2,4-diamino-6-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234660
6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide
CID 134593561
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235272
3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
CID 118575288

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one?
The IUPAC name of 2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one (CID 166785311) is 2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one is CC(=O)c1c(N)nc(N)nc1NC(C)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(P)c1.
What is the InChIKey of 2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one?
The InChIKey is SPMIZBBCABXWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN7O2P/c1-9(27-19-16(10(2)32)18(25)29-22(26)30-19)20-28-15-5-3-4-14(23)17(15)21(33)31(20)12-6-11(24)7-13(34)8-12/h3-9H,34H2,1-2H3,(H5,25,26,27,29,30).
What are the key properties of 2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one?
2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one has a molecular weight of 499.87 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one is sourced from PubChem (CID 166785311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).