tert-butyl N-[1-[3-[(3-chloro-5-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C30H36ClN7O4 — CID 142484785

About tert-butyl N-[1-[3-[(3-chloro-5-methyl-4-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-5-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 142484785) has the molecular formula C30H36ClN7O4 and a molecular weight of 594.12 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(3-chloro-5-methyl-4-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-5-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 142484785
• Molecular Formula: C30H36ClN7O4
• Molecular Weight: 594.12 g/mol
• Exact Mass: 593.25
• IUPAC Name: tert-butyl N-[1-[3-[(3-chloro-5-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• SMILES: COc1ccc(Cn2nc(Oc3c(C)cncc3Cl)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
• InChI: InChI=1S/C30H36ClN7O4/c1-19-15-32-16-22(31)25(19)41-27-24-26(38(36-27)18-20-7-9-21(40-6)10-8-20)34-23(17-33-24)37-13-11-30(5,12-14-37)35-28(39)42-29(2,3)4/h7-10,15-17H,11-14,18H2,1-6H3,(H,35,39)
• InChIKey: CAMBKIVWNPFMBA-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.12
LogP ≤ 5	5.92
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-5-methyl-4-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-5-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 142484785) is tert-butyl N-[1-[3-[(3-chloro-5-methyl-4-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-5-methyl-4-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-5-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is COc1ccc(Cn2nc(Oc3c(C)cncc3Cl)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.

What is the InChIKey of tert-butyl N-[1-[3-[(3-chloro-5-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is CAMBKIVWNPFMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O4/c1-19-15-32-16-22(31)25(19)41-27-24-26(38(36-27)18-20-7-9-21(40-6)10-8-20)34-23(17-33-24)37-13-11-30(5,12-14-37)35-28(39)42-29(2,3)4/h7-10,15-17H,11-14,18H2,1-6H3,(H,35,39).

What are the key properties of tert-butyl N-[1-[3-[(3-chloro-5-methyl-4-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-5-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 594.12 g/mol, XLogP of 5.92, 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-5-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 142484785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).