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

C30H31N7O3 — CID 118607769

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

N-[3-[[5-cyano-4-[1-methyl-6-[(1-methylpyrrolidin-2-yl)methoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118607769) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[3-[[5-cyano-4-[1-methyl-6-[(1-methylpyrrolidin-2-yl)methoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-cyano-4-[1-methyl-6-[(1-methylpyrrolidin-2-yl)methoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118607769
• Molecular Formula: C30H31N7O3
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.25
• IUPAC Name: N-[3-[[5-cyano-4-[1-methyl-6-[(1-methylpyrrolidin-2-yl)methoxy]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(OCC5CCCN5C)ccc34)n2)c1
• InChI: InChI=1S/C30H31N7O3/c1-5-28(38)33-20-8-11-27(39-4)25(13-20)34-30-32-16-19(15-31)29(35-30)24-17-37(3)26-14-22(9-10-23(24)26)40-18-21-7-6-12-36(21)2/h5,8-11,13-14,16-17,21H,1,6-7,12,18H2,2-4H3,(H,33,38)(H,32,34,35)
• InChIKey: WTGOEKBHPRCTCB-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 117.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	4.86
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-[(1-methylpyrrolidin-2-yl)methoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-cyano-4-[1-methyl-6-[(1-methylpyrrolidin-2-yl)methoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118607769) is N-[3-[[5-cyano-4-[1-methyl-6-[(1-methylpyrrolidin-2-yl)methoxy]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-[(1-methylpyrrolidin-2-yl)methoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-cyano-4-[1-methyl-6-[(1-methylpyrrolidin-2-yl)methoxy]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(OCC5CCCN5C)ccc34)n2)c1.

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

The InChIKey is WTGOEKBHPRCTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-5-28(38)33-20-8-11-27(39-4)25(13-20)34-30-32-16-19(15-31)29(35-30)24-17-37(3)26-14-22(9-10-23(24)26)40-18-21-7-6-12-36(21)2/h5,8-11,13-14,16-17,21H,1,6-7,12,18H2,2-4H3,(H,33,38)(H,32,34,35).

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

N-[3-[[5-cyano-4-[1-methyl-6-[(1-methylpyrrolidin-2-yl)methoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 537.62 g/mol, XLogP of 4.86, 9 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-[(1-methylpyrrolidin-2-yl)methoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118607769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).