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

C30H36N8O3 — CID 57341488

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

N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 57341488) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 57341488
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(N2C(=O)N(C(C)C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
• InChI: InChI=1S/C30H36N8O3/c1-6-27(39)32-22-8-7-9-24(16-22)38-28-21(19-37(20(2)3)30(38)40)18-31-29(34-28)33-25-11-10-23(17-26(25)41-5)36-14-12-35(4)13-15-36/h6-11,16-18,20H,1,12-15,19H2,2-5H3,(H,32,39)(H,31,33,34)
• InChIKey: RXRZLNAQLIRKLZ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.59
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-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 57341488) is N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-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-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(=O)N(C(C)C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1.

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

The InChIKey is RXRZLNAQLIRKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-6-27(39)32-22-8-7-9-24(16-22)38-28-21(19-37(20(2)3)30(38)40)18-31-29(34-28)33-25-11-10-23(17-26(25)41-5)36-14-12-35(4)13-15-36/h6-11,16-18,20H,1,12-15,19H2,2-5H3,(H,32,39)(H,31,33,34).

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

N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 556.67 g/mol, XLogP of 4.59, 8 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-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 57341488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).