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

C29H34N8O3 — CID 57341100

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

N-[3-[7-[2-methoxy-4-(4-methyl-1,4-diazepan-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 57341100) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[3-[7-[2-methoxy-4-(4-methyl-1,4-diazepan-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-methoxy-4-(4-methyl-1,4-diazepan-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 57341100
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: N-[3-[7-[2-methoxy-4-(4-methyl-1,4-diazepan-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(N5CCCN(C)CC5)cc4OC)nc32)c1
• InChI: InChI=1S/C29H34N8O3/c1-5-26(38)31-21-8-6-9-23(16-21)37-27-20(19-35(3)29(37)39)18-30-28(33-27)32-24-11-10-22(17-25(24)40-4)36-13-7-12-34(2)14-15-36/h5-6,8-11,16-18H,1,7,12-15,19H2,2-4H3,(H,31,38)(H,30,32,33)
• InChIKey: VQXJJEGSNGGQJK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methoxy-4-(4-methyl-1,4-diazepan-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-methoxy-4-(4-methyl-1,4-diazepan-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 57341100) is N-[3-[7-[2-methoxy-4-(4-methyl-1,4-diazepan-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-methoxy-4-(4-methyl-1,4-diazepan-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-methoxy-4-(4-methyl-1,4-diazepan-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(N5CCCN(C)CC5)cc4OC)nc32)c1.

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

The InChIKey is VQXJJEGSNGGQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-5-26(38)31-21-8-6-9-23(16-21)37-27-20(19-35(3)29(37)39)18-30-28(33-27)32-24-11-10-22(17-25(24)40-4)36-13-7-12-34(2)14-15-36/h5-6,8-11,16-18H,1,7,12-15,19H2,2-4H3,(H,31,38)(H,30,32,33).

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

N-[3-[7-[2-methoxy-4-(4-methyl-1,4-diazepan-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 542.64 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[2-methoxy-4-(4-methyl-1,4-diazepan-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 57341100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).