(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide

C26H30N8O — CID 46215297

About (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide

(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide (PubChem CID 46215297) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide
• PubChem CID: 46215297
• Molecular Formula: C26H30N8O
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.25
• IUPAC Name: (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide
• SMILES: CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NCc3ccccc3)CC[C@H]2C)n1
• InChI: InChI=1S/C26H30N8O/c1-16-8-9-19(25(35)29-14-17-6-4-3-5-7-17)15-34(16)23-13-21(30-26(28-2)31-23)18-10-11-20-22(12-18)32-33-24(20)27/h3-7,10-13,16,19H,8-9,14-15H2,1-2H3,(H,29,35)(H3,27,32,33)(H,28,30,31)/t16-,19+/m1/s1
• InChIKey: OKZIOSAJUVQWPT-APWZRJJASA-N
• XLogP: 3.57
• TPSA: 124.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide?

The IUPAC name of (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide (CID 46215297) is (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide.

What is the SMILES notation for (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide?

The canonical SMILES for (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide is CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NCc3ccccc3)CC[C@H]2C)n1.

What is the InChIKey of (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide?

The InChIKey is OKZIOSAJUVQWPT-APWZRJJASA-N. The full InChI is InChI=1S/C26H30N8O/c1-16-8-9-19(25(35)29-14-17-6-4-3-5-7-17)15-34(16)23-13-21(30-26(28-2)31-23)18-10-11-20-22(12-18)32-33-24(20)27/h3-7,10-13,16,19H,8-9,14-15H2,1-2H3,(H,29,35)(H3,27,32,33)(H,28,30,31)/t16-,19+/m1/s1.

What are the key properties of (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide?

(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 46215297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).