N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide

C31H41N7O4 — CID 155239348

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 155239348) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide
• PubChem CID: 155239348
• Molecular Formula: C31H41N7O4
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.32
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NC(C)=O)cc1Nc1nccc(C(=O)c2ccc(N3CCCCC3)cc2OC)n1
• InChI: InChI=1S/C31H41N7O4/c1-21(39)33-25-19-26(29(42-6)20-27(25)37(4)17-16-36(2)3)35-31-32-13-12-24(34-31)30(40)23-11-10-22(18-28(23)41-5)38-14-8-7-9-15-38/h10-13,18-20H,7-9,14-17H2,1-6H3,(H,33,39)(H,32,34,35)
• InChIKey: WYVRSFAEJGBAPL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 155239348) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide is COc1cc(N(C)CCN(C)C)c(NC(C)=O)cc1Nc1nccc(C(=O)c2ccc(N3CCCCC3)cc2OC)n1.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide?

The InChIKey is WYVRSFAEJGBAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-21(39)33-25-19-26(29(42-6)20-27(25)37(4)17-16-36(2)3)35-31-32-13-12-24(34-31)30(40)23-11-10-22(18-28(23)41-5)38-14-8-7-9-15-38/h10-13,18-20H,7-9,14-17H2,1-6H3,(H,33,39)(H,32,34,35).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 575.71 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methoxy-4-piperidin-1-ylbenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 155239348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).