N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C31H33N7O3 — CID 118618362

About N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118618362) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118618362
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(OC)c(Nc2ncc(C#N)c(-c3cn(C)c4cc(OCCC5CCCN5C)ccc34)n2)c1
• InChI: InChI=1S/C31H33N7O3/c1-5-29(39)34-21-8-11-28(40-4)26(15-21)35-31-33-18-20(17-32)30(36-31)25-19-38(3)27-16-23(9-10-24(25)27)41-14-12-22-7-6-13-37(22)2/h5,8-11,15-16,18-19,22H,1,6-7,12-14H2,2-4H3,(H,34,39)(H,33,35,36)
• InChIKey: ARVMOJFLOXVOMG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 117.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	5.25
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-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118618362) is N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2ncc(C#N)c(-c3cn(C)c4cc(OCCC5CCCN5C)ccc34)n2)c1.

What is the InChIKey of N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is ARVMOJFLOXVOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-5-29(39)34-21-8-11-28(40-4)26(15-21)35-31-33-18-20(17-32)30(36-31)25-19-38(3)27-16-23(9-10-24(25)27)41-14-12-22-7-6-13-37(22)2/h5,8-11,15-16,18-19,22H,1,6-7,12-14H2,2-4H3,(H,34,39)(H,33,35,36).

What are the key properties of N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 551.65 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-cyano-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118618362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).