4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C26H28ClN7O — CID 121486584

About 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 121486584) has the molecular formula C26H28ClN7O and a molecular weight of 490.01 g/mol. Its IUPAC name is 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 121486584
• Molecular Formula: C26H28ClN7O
• Molecular Weight: 490.01 g/mol
• Exact Mass: 489.20
• IUPAC Name: 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: Cc1nc(N)nc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C26H28ClN7O/c1-16-20(7-4-17-5-9-23(28)30-15-17)24(32-26(29)31-16)18-6-8-21(22(27)14-18)25(35)34(3)19-10-12-33(2)13-11-19/h5-6,8-9,14-15,19H,10-13H2,1-3H3,(H2,28,30)(H2,29,31,32)
• InChIKey: BSVYSHBDGIWARW-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 114.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.01
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 121486584) is 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is Cc1nc(N)nc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is BSVYSHBDGIWARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O/c1-16-20(7-4-17-5-9-23(28)30-15-17)24(32-26(29)31-16)18-6-8-21(22(27)14-18)25(35)34(3)19-10-12-33(2)13-11-19/h5-6,8-9,14-15,19H,10-13H2,1-3H3,(H2,28,30)(H2,29,31,32).

What are the key properties of 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 490.01 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 121486584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).