N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide

C30H34N6O4 — CID 118913043

About N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide (PubChem CID 118913043) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide
• PubChem CID: 118913043
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCCCN1CCOCC1
• InChI: InChI=1S/C30H34N6O4/c1-4-29(37)32-25-18-24(27(38-3)19-28(25)40-15-7-12-36-13-16-39-17-14-36)34-30-31-11-10-23(33-30)22-20-35(2)26-9-6-5-8-21(22)26/h4-6,8-11,18-20H,1,7,12-17H2,2-3H3,(H,32,37)(H,31,33,34)
• InChIKey: PEMGJSGOACHMMW-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide (CID 118913043) is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCCCN1CCOCC1.

What is the InChIKey of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide?

The InChIKey is PEMGJSGOACHMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-4-29(37)32-25-18-24(27(38-3)19-28(25)40-15-7-12-36-13-16-39-17-14-36)34-30-31-11-10-23(33-30)22-20-35(2)26-9-6-5-8-21(22)26/h4-6,8-11,18-20H,1,7,12-17H2,2-3H3,(H,32,37)(H,31,33,34).

What are the key properties of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide?

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide has a molecular weight of 542.64 g/mol, XLogP of 4.61, 11 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-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 118913043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).