N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide

C29H26ClN7O2 — CID 155310295

About N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide (PubChem CID 155310295) has the molecular formula C29H26ClN7O2 and a molecular weight of 540.03 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide
• PubChem CID: 155310295
• Molecular Formula: C29H26ClN7O2
• Molecular Weight: 540.03 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)c(Cl)c1C
• InChI: InChI=1S/C29H26ClN7O2/c1-15(2)28(38)36-21-11-10-20(24(30)17(21)4)25-22(23-26(31)33-14-34-27(23)37(25)5)18-6-8-19(9-7-18)39-29-32-13-12-16(3)35-29/h6-14H,1H2,2-5H3,(H,36,38)(H2,31,33,34)
• InChIKey: OBHWZZQJUJWCHT-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.03
LogP ≤ 5	6.25
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-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide (CID 155310295) is N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)c(Cl)c1C.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide?

The InChIKey is OBHWZZQJUJWCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O2/c1-15(2)28(38)36-21-11-10-20(24(30)17(21)4)25-22(23-26(31)33-14-34-27(23)37(25)5)18-6-8-19(9-7-18)39-29-32-13-12-16(3)35-29/h6-14H,1H2,2-5H3,(H,36,38)(H2,31,33,34).

What are the key properties of N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide has a molecular weight of 540.03 g/mol, XLogP of 6.25, 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-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-chloro-2-methylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155310295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).