5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one

C25H19ClFN5O — CID 155191460

IUPAC5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
SMILESCCC(Nc1ncnc2cccc(F)c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H19ClFN5O/c1-2-18(30-23-22-17(27)11-7-12-19(22)28-14-29-23)24-31-20-13-6-10-16(26)21(20)25(33)32(24)15-8-4-3-5-9-15/h3-14,18H,2H2,1H3,(H,28,29,30)
InChIKeyVCCSHZGBQZYYJZ-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.68
Rot. Bonds5

About 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one

5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one (PubChem CID 155191460) has the molecular formula C25H19ClFN5O and a molecular weight of 459.91 g/mol. Its IUPAC name is 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
PubChem CID155191460
Molecular FormulaC25H19ClFN5O
Molecular Weight459.91 g/mol
Exact Mass459.13
IUPAC Name5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
SMILESCCC(Nc1ncnc2cccc(F)c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H19ClFN5O/c1-2-18(30-23-22-17(27)11-7-12-19(22)28-14-29-23)24-31-20-13-6-10-16(26)21(20)25(33)32(24)15-8-4-3-5-9-15/h3-14,18H,2H2,1H3,(H,28,29,30)
InChIKeyVCCSHZGBQZYYJZ-UHFFFAOYSA-N
XLogP5.68
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
CID 147972305
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338
2-[1-[(5-fluoroquinazolin-4-yl)amino]ethyl]-3-phenyl-5-pyrimidin-5-ylquinazolin-4-one
CID 155191467
2-(1-aminopropyl)-5-chloro-3-phenylquinazolin-4-one;hydrochloride
CID 155191424
2-[(1S)-1-[[6-amino-5-(2,3-dimethyl-1,3-dihydro-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 163892516
5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
CID 86272385
5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one
CID 90277242
5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one
CID 129166392
2-[1-[[2-amino-5-(5-amino-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 123368460
2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232794

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one?
The IUPAC name of 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one (CID 155191460) is 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one is CCC(Nc1ncnc2cccc(F)c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one?
The InChIKey is VCCSHZGBQZYYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O/c1-2-18(30-23-22-17(27)11-7-12-19(22)28-14-29-23)24-31-20-13-6-10-16(26)21(20)25(33)32(24)15-8-4-3-5-9-15/h3-14,18H,2H2,1H3,(H,28,29,30).
What are the key properties of 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one?
5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one has a molecular weight of 459.91 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 155191460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).