5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

C29H30N8O2S — CID 71128496

About 5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71128496) has the molecular formula C29H30N8O2S and a molecular weight of 554.68 g/mol. Its IUPAC name is 5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 71128496
• Molecular Formula: C29H30N8O2S
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.22
• IUPAC Name: 5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: C[C@H]1C[C@H](c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CCN1c1ncccc1N
• InChI: InChI=1S/C29H30N8O2S/c1-18-15-20(12-14-36(18)29-23(30)9-6-13-32-29)25-26(40(2,38)39)27(31)37-28(35-25)22(17-34-37)21-10-11-24(33-16-21)19-7-4-3-5-8-19/h3-11,13,16-18,20H,12,14-15,30-31H2,1-2H3/t18-,20+/m0/s1
• InChIKey: HIVKSBWHKXTXOT-AZUAARDMSA-N
• XLogP: 4.19
• TPSA: 145.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71128496) is 5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[C@H]1C[C@H](c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CCN1c1ncccc1N.

What is the InChIKey of 5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is HIVKSBWHKXTXOT-AZUAARDMSA-N. The full InChI is InChI=1S/C29H30N8O2S/c1-18-15-20(12-14-36(18)29-23(30)9-6-13-32-29)25-26(40(2,38)39)27(31)37-28(35-25)22(17-34-37)21-10-11-24(33-16-21)19-7-4-3-5-8-19/h3-11,13,16-18,20H,12,14-15,30-31H2,1-2H3/t18-,20+/m0/s1.

What are the key properties of 5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 554.68 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,4R)-1-(3-amino-2-pyridinyl)-2-methylpiperidin-4-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71128496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).