N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C28H30FN7O2 — CID 137146911

About N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 137146911) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 137146911
• Molecular Formula: C28H30FN7O2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.24
• IUPAC Name: N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(N2C(C)=CCc3c2nc(Nc2ccc(N4CCN(C)CC4)c(F)c2)[nH]c3=O)c1
• InChI: InChI=1S/C28H30FN7O2/c1-4-25(37)30-19-6-5-7-21(16-19)36-18(2)8-10-22-26(36)32-28(33-27(22)38)31-20-9-11-24(23(29)17-20)35-14-12-34(3)13-15-35/h4-9,11,16-17H,1,10,12-15H2,2-3H3,(H,30,37)(H2,31,32,33,38)
• InChIKey: RHYUFVIVNYZXCQ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 96.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 137146911) is N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(C)=CCc3c2nc(Nc2ccc(N4CCN(C)CC4)c(F)c2)[nH]c3=O)c1.

What is the InChIKey of N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The InChIKey is RHYUFVIVNYZXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-4-25(37)30-19-6-5-7-21(16-19)36-18(2)8-10-22-26(36)32-28(33-27(22)38)31-20-9-11-24(23(29)17-20)35-14-12-34(3)13-15-35/h4-9,11,16-17H,1,10,12-15H2,2-3H3,(H,30,37)(H2,31,32,33,38).

What are the key properties of N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 515.59 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-4-oxo-3,5-dihydropyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 137146911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).