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

C26H23FN8O2 — CID 165398779

IUPACN-[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
SMILESC=CC(=O)Nc1cccc(N2C(=O)N(c3ccccc3)CCc3cnc(Nc4cn(C)nc4F)nc32)c1
InChIInChI=1S/C26H23FN8O2/c1-3-22(36)29-18-8-7-11-20(14-18)35-24-17(12-13-34(26(35)37)19-9-5-4-6-10-19)15-28-25(31-24)30-21-16-33(2)32-23(21)27/h3-11,14-16H,1,12-13H2,2H3,(H,29,36)(H,28,30,31)
InChIKeyMHHBQEGOXARPHK-UHFFFAOYSA-N
MW498.52 g/mol
LogP4.54
Rot. Bonds6

About 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

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 (PubChem CID 165398779) has the molecular formula C26H23FN8O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID165398779
Molecular FormulaC26H23FN8O2
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cccc(N2C(=O)N(c3ccccc3)CCc3cnc(Nc4cn(C)nc4F)nc32)c1
InChIInChI=1S/C26H23FN8O2/c1-3-22(36)29-18-8-7-11-20(14-18)35-24-17(12-13-34(26(35)37)19-9-5-4-6-10-19)15-28-25(31-24)30-21-16-33(2)32-23(21)27/h3-11,14-16H,1,12-13H2,2H3,(H,29,36)(H,28,30,31)
InChIKeyMHHBQEGOXARPHK-UHFFFAOYSA-N
XLogP4.54
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
CID 57341102
N-[3-(2-anilino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]prop-2-enamide
CID 44594119
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
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-[3-[(2,4-dimethylphenyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 156715682
9-(3-aminophenyl)-2-[(2-fluoro-3-pyridinyl)amino]-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-8-one
CID 165398682
(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
N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 71478472
N-[3-[7-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 71478727
N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 171500357

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cccc(N2C(=O)N(c3ccccc3)CCc3cnc(Nc4cn(C)nc4F)nc32)c1.
What is the InChIKey of 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?
The InChIKey is MHHBQEGOXARPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O2/c1-3-22(36)29-18-8-7-11-20(14-18)35-24-17(12-13-34(26(35)37)19-9-5-4-6-10-19)15-28-25(31-24)30-21-16-33(2)32-23(21)27/h3-11,14-16H,1,12-13H2,2H3,(H,29,36)(H,28,30,31).
What are the key properties of 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?
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 has a molecular weight of 498.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165398779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).