tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate

C26H31N9O3 — CID 123214305

About tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate (PubChem CID 123214305) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate
• PubChem CID: 123214305
• Molecular Formula: C26H31N9O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.25
• IUPAC Name: tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate
• SMILES: COc1ncc(-n2ncc3cnc(-c4cncc(C)n4)cc32)nc1N1CCCC(NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H31N9O3/c1-16-10-27-13-20(31-16)19-9-21-17(11-28-19)12-30-35(21)22-14-29-24(37-5)23(33-22)34-8-6-7-18(15-34)32-25(36)38-26(2,3)4/h9-14,18H,6-8,15H2,1-5H3,(H,32,36)
• InChIKey: TUBLGIFAGUQGQK-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 133.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate (CID 123214305) is tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate is COc1ncc(-n2ncc3cnc(-c4cncc(C)n4)cc32)nc1N1CCCC(NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate?

The InChIKey is TUBLGIFAGUQGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O3/c1-16-10-27-13-20(31-16)19-9-21-17(11-28-19)12-30-35(21)22-14-29-24(37-5)23(33-22)34-8-6-7-18(15-34)32-25(36)38-26(2,3)4/h9-14,18H,6-8,15H2,1-5H3,(H,32,36).

What are the key properties of tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 517.59 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 123214305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).