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

C32H33ClFN7O3 — CID 139527644

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

tert-butyl N-[2-[2-[[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]-3-pyridinyl]ethyl]carbamate (PubChem CID 139527644) has the molecular formula C32H33ClFN7O3 and a molecular weight of 618.11 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]-3-pyridinyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]-3-pyridinyl]ethyl]carbamate
• PubChem CID: 139527644
• Molecular Formula: C32H33ClFN7O3
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.23
• IUPAC Name: tert-butyl N-[2-[2-[[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]-3-pyridinyl]ethyl]carbamate
• SMILES: COc1ccc(Cn2nc(-c3cccc(Cl)c3F)c3ncc(N(C)c4ncccc4CCNC(=O)OC(C)(C)C)nc32)cc1
• InChI: InChI=1S/C32H33ClFN7O3/c1-32(2,3)44-31(42)36-17-15-21-8-7-16-35-29(21)40(4)25-18-37-28-27(23-9-6-10-24(33)26(23)34)39-41(30(28)38-25)19-20-11-13-22(43-5)14-12-20/h6-14,16,18H,15,17,19H2,1-5H3,(H,36,42)
• InChIKey: ILHWFKRPCKOHFL-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[2-[[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]-3-pyridinyl]ethyl]carbamate (CID 139527644) is tert-butyl N-[2-[2-[[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]-3-pyridinyl]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[2-[[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]-3-pyridinyl]ethyl]carbamate is COc1ccc(Cn2nc(-c3cccc(Cl)c3F)c3ncc(N(C)c4ncccc4CCNC(=O)OC(C)(C)C)nc32)cc1.

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

The InChIKey is ILHWFKRPCKOHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O3/c1-32(2,3)44-31(42)36-17-15-21-8-7-16-35-29(21)40(4)25-18-37-28-27(23-9-6-10-24(33)26(23)34)39-41(30(28)38-25)19-20-11-13-22(43-5)14-12-20/h6-14,16,18H,15,17,19H2,1-5H3,(H,36,42).

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

tert-butyl N-[2-[2-[[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]-3-pyridinyl]ethyl]carbamate has a molecular weight of 618.11 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[3-(3-chloro-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]-3-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 139527644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).