N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide

C29H32N8O2 — CID 170191258

About N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide

N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide (PubChem CID 170191258) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide
• PubChem CID: 170191258
• Molecular Formula: C29H32N8O2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.26
• IUPAC Name: N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide
• SMILES: [H]/N=C(\c1ccc(NC(=O)c2ccccc2N(C)C)cc1)c1c(N)ncnc1NC1CC2CC1N(C(=O)C=C)C2
• InChI: InChI=1S/C29H32N8O2/c1-4-24(38)37-15-17-13-21(23(37)14-17)35-28-25(27(31)32-16-33-28)26(30)18-9-11-19(12-10-18)34-29(39)20-7-5-6-8-22(20)36(2)3/h4-12,16-17,21,23,30H,1,13-15H2,2-3H3,(H,34,39)(H3,31,32,33,35)/b30-26+
• InChIKey: JOLPYOSHTBCLMD-URGPHPNLSA-N
• XLogP: 3.38
• TPSA: 140.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide?

The IUPAC name of N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide (CID 170191258) is N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide.

What is the SMILES notation for N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide?

The canonical SMILES for N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide is [H]/N=C(\c1ccc(NC(=O)c2ccccc2N(C)C)cc1)c1c(N)ncnc1NC1CC2CC1N(C(=O)C=C)C2.

What is the InChIKey of N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide?

The InChIKey is JOLPYOSHTBCLMD-URGPHPNLSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-4-24(38)37-15-17-13-21(23(37)14-17)35-28-25(27(31)32-16-33-28)26(30)18-9-11-19(12-10-18)34-29(39)20-7-5-6-8-22(20)36(2)3/h4-12,16-17,21,23,30H,1,13-15H2,2-3H3,(H,34,39)(H3,31,32,33,35)/b30-26+.

What are the key properties of N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide?

N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide has a molecular weight of 524.63 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide is sourced from PubChem (CID 170191258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).