N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide

C33H39N7O3 — CID 160541103

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 160541103) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 160541103
• Molecular Formula: C33H39N7O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide
• SMILES: [C-]#[N+]C1CCN(c2ccc(C(=O)c3ccnc(Cc4cc(NC(=O)C=C)c(N(C)CCN(C)C)cc4OC)n3)cc2)CC1
• InChI: InChI=1S/C33H39N7O3/c1-7-32(41)37-28-20-24(30(43-6)22-29(28)39(5)19-18-38(3)4)21-31-35-15-12-27(36-31)33(42)23-8-10-26(11-9-23)40-16-13-25(34-2)14-17-40/h7-12,15,20,22,25H,1,13-14,16-19,21H2,3-6H3,(H,37,41)
• InChIKey: QWUIUVNUBWWLSL-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 95.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide (CID 160541103) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide is [C-]#[N+]C1CCN(c2ccc(C(=O)c3ccnc(Cc4cc(NC(=O)C=C)c(N(C)CCN(C)C)cc4OC)n3)cc2)CC1.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is QWUIUVNUBWWLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-7-32(41)37-28-20-24(30(43-6)22-29(28)39(5)19-18-38(3)4)21-31-35-15-12-27(36-31)33(42)23-8-10-26(11-9-23)40-16-13-25(34-2)14-17-40/h7-12,15,20,22,25H,1,13-14,16-19,21H2,3-6H3,(H,37,41).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 581.72 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 160541103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).