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

C31H38ClN7O4 — CID 142484349

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

tert-butyl N-[[1-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 142484349) has the molecular formula C31H38ClN7O4 and a molecular weight of 608.14 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• PubChem CID: 142484349
• Molecular Formula: C31H38ClN7O4
• Molecular Weight: 608.14 g/mol
• Exact Mass: 607.27
• IUPAC Name: tert-butyl N-[[1-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• SMILES: COc1ccc(Cn2nc(Oc3ccnc(C)c3Cl)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
• InChI: InChI=1S/C31H38ClN7O4/c1-20-25(32)23(11-14-33-20)42-28-26-27(39(37-28)18-21-7-9-22(41-6)10-8-21)36-24(17-34-26)38-15-12-31(5,13-16-38)19-35-29(40)43-30(2,3)4/h7-11,14,17H,12-13,15-16,18-19H2,1-6H3,(H,35,40)
• InChIKey: OXVMPBTWJLJBNQ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.14
LogP ≤ 5	6.16
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-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 142484349) is tert-butyl N-[[1-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[1-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is COc1ccc(Cn2nc(Oc3ccnc(C)c3Cl)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1.

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

The InChIKey is OXVMPBTWJLJBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN7O4/c1-20-25(32)23(11-14-33-20)42-28-26-27(39(37-28)18-21-7-9-22(41-6)10-8-21)36-24(17-34-26)38-15-12-31(5,13-16-38)19-35-29(40)43-30(2,3)4/h7-11,14,17H,12-13,15-16,18-19H2,1-6H3,(H,35,40).

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

tert-butyl N-[[1-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 608.14 g/mol, XLogP of 6.16, 8 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-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 142484349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).