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

C34H40ClN9O4 — CID 142484924

About tert-butyl N-[[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 142484924) has the molecular formula C34H40ClN9O4 and a molecular weight of 674.21 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• PubChem CID: 142484924
• Molecular Formula: C34H40ClN9O4
• Molecular Weight: 674.21 g/mol
• Exact Mass: 673.29
• IUPAC Name: tert-butyl N-[[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• SMILES: COc1ccc(Cn2nc(Oc3ccnc(-c4cnn(C)c4)c3Cl)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
• InChI: InChI=1S/C34H40ClN9O4/c1-33(2,3)48-32(45)38-21-34(4)12-15-43(16-13-34)26-18-37-29-30(40-26)44(19-22-7-9-24(46-6)10-8-22)41-31(29)47-25-11-14-36-28(27(25)35)23-17-39-42(5)20-23/h7-11,14,17-18,20H,12-13,15-16,19,21H2,1-6H3,(H,38,45)
• InChIKey: VUPJSFQABITRRO-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 134.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.21
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 142484924) is tert-butyl N-[[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is COc1ccc(Cn2nc(Oc3ccnc(-c4cnn(C)c4)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-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The InChIKey is VUPJSFQABITRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN9O4/c1-33(2,3)48-32(45)38-21-34(4)12-15-43(16-13-34)26-18-37-29-30(40-26)44(19-22-7-9-24(46-6)10-8-22)41-31(29)47-25-11-14-36-28(27(25)35)23-17-39-42(5)20-23/h7-11,14,17-18,20H,12-13,15-16,19,21H2,1-6H3,(H,38,45).

What are the key properties of tert-butyl N-[[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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 674.21 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-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 142484924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).