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

C30H38N8O3 — CID 178145758

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(2-oxo-1-phenyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl)amino]phenyl]prop-2-enamide (PubChem CID 178145758) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(2-oxo-1-phenyl-3-propan-2-yl-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-[(2-oxo-1-phenyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 178145758
• Molecular Formula: C30H38N8O3
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(2-oxo-1-phenyl-3-propan-2-yl-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(C(C)C)C3)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H38N8O3/c1-8-27(39)32-23-16-24(26(41-7)17-25(23)36(6)15-14-35(4)5)33-29-31-18-21-19-37(20(2)3)30(40)38(28(21)34-29)22-12-10-9-11-13-22/h8-13,16-18,20H,1,14-15,19H2,2-7H3,(H,32,39)(H,31,33,34)
• InChIKey: QADBCRFUZYPVFM-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	4.83
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-[(2-oxo-1-phenyl-3-propan-2-yl-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-[(2-oxo-1-phenyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl)amino]phenyl]prop-2-enamide (CID 178145758) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(2-oxo-1-phenyl-3-propan-2-yl-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-[(2-oxo-1-phenyl-3-propan-2-yl-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-[(2-oxo-1-phenyl-3-propan-2-yl-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(C(C)C)C3)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is QADBCRFUZYPVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-8-27(39)32-23-16-24(26(41-7)17-25(23)36(6)15-14-35(4)5)33-29-31-18-21-19-37(20(2)3)30(40)38(28(21)34-29)22-12-10-9-11-13-22/h8-13,16-18,20H,1,14-15,19H2,2-7H3,(H,32,39)(H,31,33,34).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(2-oxo-1-phenyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl)amino]phenyl]prop-2-enamide has a molecular weight of 558.69 g/mol, XLogP of 4.83, 11 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-[(2-oxo-1-phenyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 178145758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).