4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide

C29H33N9O2 — CID 170191272

About 4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide

4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide (PubChem CID 170191272) has the molecular formula C29H33N9O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
• PubChem CID: 170191272
• Molecular Formula: C29H33N9O2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.28
• IUPAC Name: 4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
• SMILES: [H]/N=C(\c1ccc(C(=O)Nc2ccccn2)cc1)c1c(N)ncnc1NC1CC2CC1N(C(=O)/C=C/CN(C)C)C2
• InChI: InChI=1S/C29H33N9O2/c1-37(2)13-5-7-24(39)38-16-18-14-21(22(38)15-18)35-28-25(27(31)33-17-34-28)26(30)19-8-10-20(11-9-19)29(40)36-23-6-3-4-12-32-23/h3-12,17-18,21-22,30H,13-16H2,1-2H3,(H,32,36,40)(H3,31,33,34,35)/b7-5+,30-26+
• InChIKey: ZPRNYCYUYLKXEE-QPNNPXOUSA-N
• XLogP: 2.64
• TPSA: 153.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide (CID 170191272) is 4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide is [H]/N=C(\c1ccc(C(=O)Nc2ccccn2)cc1)c1c(N)ncnc1NC1CC2CC1N(C(=O)/C=C/CN(C)C)C2.

What is the InChIKey of 4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide?

The InChIKey is ZPRNYCYUYLKXEE-QPNNPXOUSA-N. The full InChI is InChI=1S/C29H33N9O2/c1-37(2)13-5-7-24(39)38-16-18-14-21(22(38)15-18)35-28-25(27(31)33-17-34-28)26(30)19-8-10-20(11-9-19)29(40)36-23-6-3-4-12-32-23/h3-12,17-18,21-22,30H,13-16H2,1-2H3,(H,32,36,40)(H3,31,33,34,35)/b7-5+,30-26+.

What are the key properties of 4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide?

4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide has a molecular weight of 539.64 g/mol, XLogP of 2.64, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-6-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 170191272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).