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

C30H35N7O2 — CID 176522264

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

N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide (PubChem CID 176522264) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide
• PubChem CID: 176522264
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide
• SMILES: C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(CC)CCN(C)C
• InChI: InChI=1S/C30H35N7O2/c1-7-11-29(38)32-24-18-25(28(39-6)19-27(24)37(8-2)17-16-35(3)4)34-30-31-15-14-23(33-30)22-20-36(5)26-13-10-9-12-21(22)26/h9-15,18-20H,1,8,16-17H2,2-6H3,(H,32,38)(H,31,33,34)
• InChIKey: SQRVGFKCWSJLGT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide (CID 176522264) is N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide is C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(CC)CCN(C)C.

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

The InChIKey is SQRVGFKCWSJLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-7-11-29(38)32-24-18-25(28(39-6)19-27(24)37(8-2)17-16-35(3)4)34-30-31-15-14-23(33-30)22-20-36(5)26-13-10-9-12-21(22)26/h9-15,18-20H,1,8,16-17H2,2-6H3,(H,32,38)(H,31,33,34).

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

N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide has a molecular weight of 525.66 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide is sourced from PubChem (CID 176522264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).