N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

C31H40N8O3 — CID 178145769

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 178145769) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 178145769
• Molecular Formula: C31H40N8O3
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.32
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(c2ccccc2)C(=O)N(CC(C)C)C3)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H40N8O3/c1-8-28(40)33-24-16-25(27(42-7)17-26(24)37(6)15-14-36(4)5)34-30-32-18-22-20-38(19-21(2)3)31(41)39(29(22)35-30)23-12-10-9-11-13-23/h8-13,16-18,21H,1,14-15,19-20H2,2-7H3,(H,33,40)(H,32,34,35)
• InChIKey: POPNDUOBSNHDNQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.08
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-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 178145769) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(c2ccccc2)C(=O)N(CC(C)C)C3)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The InChIKey is POPNDUOBSNHDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O3/c1-8-28(40)33-24-16-25(27(42-7)17-26(24)37(6)15-14-36(4)5)34-30-32-18-22-20-38(19-21(2)3)31(41)39(29(22)35-30)23-12-10-9-11-13-23/h8-13,16-18,21H,1,14-15,19-20H2,2-7H3,(H,33,40)(H,32,34,35).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 572.71 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[3-(2-methylpropyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 178145769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).