tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C29H34ClN7O4 — CID 142485038

About tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 142485038) has the molecular formula C29H34ClN7O4 and a molecular weight of 580.09 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 142485038
• Molecular Formula: C29H34ClN7O4
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.24
• IUPAC Name: tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• SMILES: COc1ccc(Cn2nc(Oc3ncccc3Cl)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
• InChI: InChI=1S/C29H34ClN7O4/c1-28(2,3)41-27(38)34-29(4)12-15-36(16-13-29)22-17-32-23-24(33-22)37(18-19-8-10-20(39-5)11-9-19)35-26(23)40-25-21(30)7-6-14-31-25/h6-11,14,17H,12-13,15-16,18H2,1-5H3,(H,34,38)
• InChIKey: FSMHADPJBFNQKY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 142485038) is tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is COc1ccc(Cn2nc(Oc3ncccc3Cl)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.

What is the InChIKey of tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is FSMHADPJBFNQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O4/c1-28(2,3)41-27(38)34-29(4)12-15-36(16-13-29)22-17-32-23-24(33-22)37(18-19-8-10-20(39-5)11-9-19)35-26(23)40-25-21(30)7-6-14-31-25/h6-11,14,17H,12-13,15-16,18H2,1-5H3,(H,34,38).

What are the key properties of tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 580.09 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[(3-chloro-2-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 142485038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).