N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

C28H28FN7O2 — CID 122474383

About N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 122474383) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 122474383
• Molecular Formula: C28H28FN7O2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.23
• IUPAC Name: N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(=O)[nH]cc(-c4cccc(F)c4)c3n2)ccc1N(C)C1CCN(C)C1
• InChI: InChI=1S/C28H28FN7O2/c1-4-25(37)33-23-13-19(8-9-24(23)36(3)20-10-11-35(2)16-20)32-28-31-15-22-26(34-28)21(14-30-27(22)38)17-6-5-7-18(29)12-17/h4-9,12-15,20H,1,10-11,16H2,2-3H3,(H,30,38)(H,33,37)(H,31,32,34)
• InChIKey: NIBOIWMPCYTTSC-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (CID 122474383) is N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(=O)[nH]cc(-c4cccc(F)c4)c3n2)ccc1N(C)C1CCN(C)C1.

What is the InChIKey of N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The InChIKey is NIBOIWMPCYTTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-4-25(37)33-23-13-19(8-9-24(23)36(3)20-10-11-35(2)16-20)32-28-31-15-22-26(34-28)21(14-30-27(22)38)17-6-5-7-18(29)12-17/h4-9,12-15,20H,1,10-11,16H2,2-3H3,(H,30,38)(H,33,37)(H,31,32,34).

What are the key properties of N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 513.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122474383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).