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

C31H35N7O2 — CID 167434893

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

(2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide (PubChem CID 167434893) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is (2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide
• PubChem CID: 167434893
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: (2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide
• SMILES: C=C/C=C\C(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C31H35N7O2/c1-6-7-12-29(39)33-24-17-25(28(40-5)18-27(24)38-15-13-36(3)14-16-38)34-31-32-19-21(2)30(35-31)23-20-37(4)26-11-9-8-10-22(23)26/h6-12,17-20H,1,13-16H2,2-5H3,(H,33,39)(H,32,34,35)/b12-7-
• InChIKey: UVEGFCYCANIYSX-GHXNOFRVSA-N
• XLogP: 5.13
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	5.13
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-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide (CID 167434893) is (2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide.

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

The canonical SMILES for (2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide is C=C/C=C\C(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1.

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

The InChIKey is UVEGFCYCANIYSX-GHXNOFRVSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-6-7-12-29(39)33-24-17-25(28(40-5)18-27(24)38-15-13-36(3)14-16-38)34-31-32-19-21(2)30(35-31)23-20-37(4)26-11-9-8-10-22(23)26/h6-12,17-20H,1,13-16H2,2-5H3,(H,33,39)(H,32,34,35)/b12-7-.

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

(2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide has a molecular weight of 537.67 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 167434893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).