N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide

C30H24ClN7O2 — CID 171853207

About N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide (PubChem CID 171853207) has the molecular formula C30H24ClN7O2 and a molecular weight of 550.02 g/mol. Its IUPAC name is N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide
• PubChem CID: 171853207
• Molecular Formula: C30H24ClN7O2
• Molecular Weight: 550.02 g/mol
• Exact Mass: 549.17
• IUPAC Name: N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncc(C#N)c3n2C)c(Cl)c1
• InChI: InChI=1S/C30H24ClN7O2/c1-16(2)29(39)37-20-7-10-22(23(31)13-20)27-24(25-26(38(27)4)19(14-32)15-35-28(25)33)18-5-8-21(9-6-18)40-30-34-12-11-17(3)36-30/h5-13,15H,1H2,2-4H3,(H2,33,35)(H,37,39)
• InChIKey: OIEBHZYKYSCKDM-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 131.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.02
LogP ≤ 5	6.42
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-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide (CID 171853207) is N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncc(C#N)c3n2C)c(Cl)c1.

What is the InChIKey of N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide?

The InChIKey is OIEBHZYKYSCKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN7O2/c1-16(2)29(39)37-20-7-10-22(23(31)13-20)27-24(25-26(38(27)4)19(14-32)15-35-28(25)33)18-5-8-21(9-6-18)40-30-34-12-11-17(3)36-30/h5-13,15H,1H2,2-4H3,(H2,33,35)(H,37,39).

What are the key properties of N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide has a molecular weight of 550.02 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 171853207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).