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

C34H40N8O2 — CID 176519751

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

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]buta-2,3-dienamide (PubChem CID 176519751) has the molecular formula C34H40N8O2 and a molecular weight of 592.75 g/mol. Its IUPAC name is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]buta-2,3-dienamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]buta-2,3-dienamide
• PubChem CID: 176519751
• Molecular Formula: C34H40N8O2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.33
• IUPAC Name: N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]buta-2,3-dienamide
• SMILES: C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C34H40N8O2/c1-5-8-33(43)36-28-21-29(38-34-35-14-11-27(37-34)26-23-40(3)30-10-7-6-9-25(26)30)32(44-4)22-31(28)42-15-12-24(13-16-42)41-19-17-39(2)18-20-41/h6-11,14,21-24H,1,12-13,15-20H2,2-4H3,(H,36,43)(H,35,37,38)
• InChIKey: WMDXVGYOAFEKRU-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 90.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]buta-2,3-dienamide?

The IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]buta-2,3-dienamide (CID 176519751) is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]buta-2,3-dienamide.

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

The canonical SMILES for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]buta-2,3-dienamide is C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is WMDXVGYOAFEKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O2/c1-5-8-33(43)36-28-21-29(38-34-35-14-11-27(37-34)26-23-40(3)30-10-7-6-9-25(26)30)32(44-4)22-31(28)42-15-12-24(13-16-42)41-19-17-39(2)18-20-41/h6-11,14,21-24H,1,12-13,15-20H2,2-4H3,(H,36,43)(H,35,37,38).

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

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]buta-2,3-dienamide has a molecular weight of 592.75 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]buta-2,3-dienamide is sourced from PubChem (CID 176519751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).