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

C25H26FN9O — CID 163892516

IUPAC2-[(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
SMILESCC[C@H](Nc1ncnc(N)c1C1=NC(C)N(C)N1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H26FN9O/c1-4-17(31-22-20(21(27)28-13-29-22)23-30-14(2)34(3)33-23)24-32-18-12-8-11-16(26)19(18)25(36)35(24)15-9-6-5-7-10-15/h5-14,17H,4H2,1-3H3,(H,30,33)(H3,27,28,29,31)/t14?,17-/m0/s1
InChIKeyQCTPKXALNPKWMQ-JRZJBTRGSA-N
MW487.54 g/mol
LogP3.00
Rot. Bonds6

About 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

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 (PubChem CID 163892516) has the molecular formula C25H26FN9O and a molecular weight of 487.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID163892516
Molecular FormulaC25H26FN9O
Molecular Weight487.54 g/mol
Exact Mass487.22
IUPAC Name2-[(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
SMILESCC[C@H](Nc1ncnc(N)c1C1=NC(C)N(C)N1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H26FN9O/c1-4-17(31-22-20(21(27)28-13-29-22)23-30-14(2)34(3)33-23)24-32-18-12-8-11-16(26)19(18)25(36)35(24)15-9-6-5-7-10-15/h5-14,17H,4H2,1-3H3,(H,30,33)(H3,27,28,29,31)/t14?,17-/m0/s1
InChIKeyQCTPKXALNPKWMQ-JRZJBTRGSA-N
XLogP3.00
TPSA126.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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

5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
CID 147972305
5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
CID 155191460
2-[1-[[2-amino-5-(5-amino-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 123368460
5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
CID 86272385
2-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]propyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one
CID 160762158
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one
CID 129166392
5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one
CID 90277242
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-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 90277251
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](Nc1ncnc(N)c1C1=NC(C)N(C)N1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is QCTPKXALNPKWMQ-JRZJBTRGSA-N. The full InChI is InChI=1S/C25H26FN9O/c1-4-17(31-22-20(21(27)28-13-29-22)23-30-14(2)34(3)33-23)24-32-18-12-8-11-16(26)19(18)25(36)35(24)15-9-6-5-7-10-15/h5-14,17H,4H2,1-3H3,(H,30,33)(H3,27,28,29,31)/t14?,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163892516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).