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

C31H35N7O3 — CID 176531771

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

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-morpholin-4-ylethyl)amino]phenyl]buta-2,3-dienamide (PubChem CID 176531771) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-morpholin-4-ylethyl)amino]phenyl]buta-2,3-dienamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-morpholin-4-ylethyl)amino]phenyl]buta-2,3-dienamide
• PubChem CID: 176531771
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-morpholin-4-ylethyl)amino]phenyl]buta-2,3-dienamide
• SMILES: C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN1CCOCC1
• InChI: InChI=1S/C31H35N7O3/c1-5-8-30(39)33-25-19-26(29(40-4)20-28(25)36(2)13-14-38-15-17-41-18-16-38)35-31-32-12-11-24(34-31)23-21-37(3)27-10-7-6-9-22(23)27/h6-12,19-21H,1,13-18H2,2-4H3,(H,33,39)(H,32,34,35)
• InChIKey: DQTMBHMDMLGXHU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 96.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.44
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-[methyl(2-morpholin-4-ylethyl)amino]phenyl]buta-2,3-dienamide?

The IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-morpholin-4-ylethyl)amino]phenyl]buta-2,3-dienamide (CID 176531771) is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-morpholin-4-ylethyl)amino]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-[methyl(2-morpholin-4-ylethyl)amino]phenyl]buta-2,3-dienamide?

The canonical SMILES for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-morpholin-4-ylethyl)amino]phenyl]buta-2,3-dienamide is C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN1CCOCC1.

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

The InChIKey is DQTMBHMDMLGXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-5-8-30(39)33-25-19-26(29(40-4)20-28(25)36(2)13-14-38-15-17-41-18-16-38)35-31-32-12-11-24(34-31)23-21-37(3)27-10-7-6-9-22(23)27/h6-12,19-21H,1,13-18H2,2-4H3,(H,33,39)(H,32,34,35).

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

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-morpholin-4-ylethyl)amino]phenyl]buta-2,3-dienamide has a molecular weight of 553.67 g/mol, XLogP of 4.44, 10 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-[methyl(2-morpholin-4-ylethyl)amino]phenyl]buta-2,3-dienamide is sourced from PubChem (CID 176531771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).