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

C27H29FN8O2 — CID 57341299

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

N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 57341299) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 57341299
• Molecular Formula: C27H29FN8O2
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.24
• IUPAC Name: N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4F)nc32)c1
• InChI: InChI=1S/C27H29FN8O2/c1-4-24(37)30-19-6-5-7-21(14-19)36-25-18(17-34(3)27(36)38)16-29-26(32-25)31-23-9-8-20(15-22(23)28)35-12-10-33(2)11-13-35/h4-9,14-16H,1,10-13,17H2,2-3H3,(H,30,37)(H,29,31,32)
• InChIKey: NTELLZOPFKQQHJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
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-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 57341299) is N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4F)nc32)c1.

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

The InChIKey is NTELLZOPFKQQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c1-4-24(37)30-19-6-5-7-21(14-19)36-25-18(17-34(3)27(36)38)16-29-26(32-25)31-23-9-8-20(15-22(23)28)35-12-10-33(2)11-13-35/h4-9,14-16H,1,10-13,17H2,2-3H3,(H,30,37)(H,29,31,32).

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

N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 516.58 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 57341299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).