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

C30H35Cl2N7O4 — CID 142484698

About tert-butyl N-[[1-[3-[(2,3-dichloro-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-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 142484698) has the molecular formula C30H35Cl2N7O4 and a molecular weight of 628.56 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-[(2,3-dichloro-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-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• PubChem CID: 142484698
• Molecular Formula: C30H35Cl2N7O4
• Molecular Weight: 628.56 g/mol
• Exact Mass: 627.21
• IUPAC Name: tert-butyl N-[[1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• SMILES: COc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
• InChI: InChI=1S/C30H35Cl2N7O4/c1-29(2,3)43-28(40)35-18-30(4)11-14-38(15-12-30)22-16-34-24-26(36-22)39(17-19-6-8-20(41-5)9-7-19)37-27(24)42-21-10-13-33-25(32)23(21)31/h6-10,13,16H,11-12,14-15,17-18H2,1-5H3,(H,35,40)
• InChIKey: KKEBMCIJAUXQAI-UHFFFAOYSA-N
• XLogP: 6.51
• 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	628.56
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-[(2,3-dichloro-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-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 142484698) is tert-butyl N-[[1-[3-[(2,3-dichloro-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-[(2,3-dichloro-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-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is COc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1.

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

The InChIKey is KKEBMCIJAUXQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N7O4/c1-29(2,3)43-28(40)35-18-30(4)11-14-38(15-12-30)22-16-34-24-26(36-22)39(17-19-6-8-20(41-5)9-7-19)37-27(24)42-21-10-13-33-25(32)23(21)31/h6-10,13,16H,11-12,14-15,17-18H2,1-5H3,(H,35,40).

What are the key properties of tert-butyl N-[[1-[3-[(2,3-dichloro-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-[(2,3-dichloro-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 628.56 g/mol, XLogP of 6.51, 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-[(2,3-dichloro-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 142484698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).