9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one

C24H20FN7O — CID 165398682

IUPAC9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one
SMILESNc1cccc(N2C(=O)N(c3ccccc3)CCc3cnc(Nc4cccnc4F)nc32)c1
InChIInChI=1S/C24H20FN7O/c25-21-20(10-5-12-27-21)29-23-28-15-16-11-13-31(18-7-2-1-3-8-18)24(33)32(22(16)30-23)19-9-4-6-17(26)14-19/h1-10,12,14-15H,11,13,26H2,(H,28,29,30)
InChIKeyLJUUMJNWKNTPCU-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.66
Rot. Bonds4

About 9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one

9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one (PubChem CID 165398682) has the molecular formula C24H20FN7O and a molecular weight of 441.47 g/mol. Its IUPAC name is 9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one.

Molecular Properties

Compound Name9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one
PubChem CID165398682
Molecular FormulaC24H20FN7O
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one
SMILESNc1cccc(N2C(=O)N(c3ccccc3)CCc3cnc(Nc4cccnc4F)nc32)c1
InChIInChI=1S/C24H20FN7O/c25-21-20(10-5-12-27-21)29-23-28-15-16-11-13-31(18-7-2-1-3-8-18)24(33)32(22(16)30-23)19-9-4-6-17(26)14-19/h1-10,12,14-15H,11,13,26H2,(H,28,29,30)
InChIKeyLJUUMJNWKNTPCU-UHFFFAOYSA-N
XLogP4.66
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-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

N-[3-[2-[(3-fluoro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398779
(E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide
CID 165398741
N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398764
N-[3-(2-anilino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]prop-2-enamide
CID 44594119
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341490
N-[3-[7-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398718
1-[3-(2-aminoethyl)phenyl]-7-anilino-3-(2,4-dichlorophenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 22124996
(E)-N-[3-[7-[(3-chloro-1-methylpyrazol-4-yl)amino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-[ethyl(propyl)amino]but-2-enamide
CID 156715624
1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone
CID 70988733
N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide
CID 123510117
N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
CID 57341102
1-(3-aminophenyl)-3-(1-pyridin-2-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one
CID 67862535

Frequently Asked Questions

What is the IUPAC name of 9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one?
The IUPAC name of 9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one (CID 165398682) is 9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one.
What is the SMILES notation for 9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one?
The canonical SMILES for 9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one is Nc1cccc(N2C(=O)N(c3ccccc3)CCc3cnc(Nc4cccnc4F)nc32)c1.
What is the InChIKey of 9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one?
The InChIKey is LJUUMJNWKNTPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O/c25-21-20(10-5-12-27-21)29-23-28-15-16-11-13-31(18-7-2-1-3-8-18)24(33)32(22(16)30-23)19-9-4-6-17(26)14-19/h1-10,12,14-15H,11,13,26H2,(H,28,29,30).
What are the key properties of 9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one?
9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one has a molecular weight of 441.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one is sourced from PubChem (CID 165398682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).