(2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide

C31H37N7O2 — CID 167434894

About (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide

(2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide (PubChem CID 167434894) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide
• PubChem CID: 167434894
• Molecular Formula: C31H37N7O2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.30
• IUPAC Name: (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide
• SMILES: C=C/C=C\C(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H37N7O2/c1-8-9-14-29(39)33-24-17-25(28(40-7)18-27(24)37(5)16-15-36(3)4)34-31-32-19-21(2)30(35-31)23-20-38(6)26-13-11-10-12-22(23)26/h8-14,17-20H,1,15-16H2,2-7H3,(H,33,39)(H,32,34,35)/b14-9-
• InChIKey: BXAHJKGQWIFUDA-ZROIWOOFSA-N
• XLogP: 5.37
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide?

The IUPAC name of (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide (CID 167434894) is (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide.

What is the SMILES notation for (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide?

The canonical SMILES for (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide is C=C/C=C\C(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide?

The InChIKey is BXAHJKGQWIFUDA-ZROIWOOFSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-8-9-14-29(39)33-24-17-25(28(40-7)18-27(24)37(5)16-15-36(3)4)34-31-32-19-21(2)30(35-31)23-20-38(6)26-13-11-10-12-22(23)26/h8-14,17-20H,1,15-16H2,2-7H3,(H,33,39)(H,32,34,35)/b14-9-.

What are the key properties of (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide?

(2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide has a molecular weight of 539.68 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide is sourced from PubChem (CID 167434894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).