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

C31H25N7O2 — CID 155309475

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

N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide (PubChem CID 155309475) has the molecular formula C31H25N7O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide
• PubChem CID: 155309475
• Molecular Formula: C31H25N7O2
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.21
• IUPAC Name: N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)cc2c1
• InChI: InChI=1S/C31H25N7O2/c1-4-25(39)37-23-10-7-19-5-6-21(15-22(19)16-23)28-26(27-29(32)34-17-35-30(27)38(28)3)20-8-11-24(12-9-20)40-31-33-14-13-18(2)36-31/h4-17H,1H2,2-3H3,(H,37,39)(H2,32,34,35)
• InChIKey: QTCJZUJSLGCYEN-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 120.84 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	527.59
LogP ≤ 5	6.05
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-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide?

The IUPAC name of N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide (CID 155309475) is N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)cc2c1.

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

The InChIKey is QTCJZUJSLGCYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O2/c1-4-25(39)37-23-10-7-19-5-6-21(15-22(19)16-23)28-26(27-29(32)34-17-35-30(27)38(28)3)20-8-11-24(12-9-20)40-31-33-14-13-18(2)36-31/h4-17H,1H2,2-3H3,(H,37,39)(H2,32,34,35).

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

N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide has a molecular weight of 527.59 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 155309475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).