(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

C26H30N8O — CID 58504603

About (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 58504603) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 58504603
• Molecular Formula: C26H30N8O
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.25
• IUPAC Name: (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)[C@H]2CC[C@@H](C)N(c3cc(-c4ccc5c(N)n[nH]c5c4)nc(N)n3)C2)cc1
• InChI: InChI=1S/C26H30N8O/c1-15-3-6-17(7-4-15)13-29-25(35)19-8-5-16(2)34(14-19)23-12-21(30-26(28)31-23)18-9-10-20-22(11-18)32-33-24(20)27/h3-4,6-7,9-12,16,19H,5,8,13-14H2,1-2H3,(H,29,35)(H3,27,32,33)(H2,28,30,31)/t16-,19+/m1/s1
• InChIKey: SQCDHMYHFOHOLB-APWZRJJASA-N
• XLogP: 3.41
• TPSA: 138.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 58504603) is (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)[C@H]2CC[C@@H](C)N(c3cc(-c4ccc5c(N)n[nH]c5c4)nc(N)n3)C2)cc1.

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

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

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

(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 58504603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).