4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide

C26H28N8O2 — CID 145010942

About 4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide

4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 145010942) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 145010942
• Molecular Formula: C26H28N8O2
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.23
• IUPAC Name: 4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide
• SMILES: [H]/N=C(\c1ccc(C(=O)Nc2cc(C)ccn2)cc1)c1c(N)ncnc1NC1CCCN(C(=O)C=C)C1
• InChI: InChI=1S/C26H28N8O2/c1-3-21(35)34-12-4-5-19(14-34)32-25-22(24(28)30-15-31-25)23(27)17-6-8-18(9-7-17)26(36)33-20-13-16(2)10-11-29-20/h3,6-11,13,15,19,27H,1,4-5,12,14H2,2H3,(H,29,33,36)(H3,28,30,31,32)/b27-23+
• InChIKey: JPAZDMDQVUWYAE-SLEBQGDGSA-N
• XLogP: 3.02
• TPSA: 149.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	3.02
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 4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide (CID 145010942) is 4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide is [H]/N=C(\c1ccc(C(=O)Nc2cc(C)ccn2)cc1)c1c(N)ncnc1NC1CCCN(C(=O)C=C)C1.

What is the InChIKey of 4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is JPAZDMDQVUWYAE-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-3-21(35)34-12-4-5-19(14-34)32-25-22(24(28)30-15-31-25)23(27)17-6-8-18(9-7-17)26(36)33-20-13-16(2)10-11-29-20/h3,6-11,13,15,19,27H,1,4-5,12,14H2,2H3,(H,29,33,36)(H3,28,30,31,32)/b27-23+.

What are the key properties of 4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide?

4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 484.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 145010942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).