tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate

C28H40N8O3 — CID 127049453

About tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate

tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate (PubChem CID 127049453) has the molecular formula C28H40N8O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate
• PubChem CID: 127049453
• Molecular Formula: C28H40N8O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.32
• IUPAC Name: tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate
• SMILES: COc1cc(-c2nn(CCN3CCC(N4CCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H40N8O3/c1-28(2,3)39-27(37)32-21-8-7-19(17-22(21)38-4)24-23-25(29)30-18-31-26(23)36(33-24)16-15-34-13-9-20(10-14-34)35-11-5-6-12-35/h7-8,17-18,20H,5-6,9-16H2,1-4H3,(H,32,37)(H2,29,30,31)
• InChIKey: RAJLVDVCHMUAEY-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate (CID 127049453) is tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate is COc1cc(-c2nn(CCN3CCC(N4CCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate?

The InChIKey is RAJLVDVCHMUAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O3/c1-28(2,3)39-27(37)32-21-8-7-19(17-22(21)38-4)24-23-25(29)30-18-31-26(23)36(33-24)16-15-34-13-9-20(10-14-34)35-11-5-6-12-35/h7-8,17-18,20H,5-6,9-16H2,1-4H3,(H,32,37)(H2,29,30,31).

What are the key properties of tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate?

tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate has a molecular weight of 536.68 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 127049453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).