tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate

C31H44N6O5 — CID 177341858

About tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate

tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate (PubChem CID 177341858) has the molecular formula C31H44N6O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate
• PubChem CID: 177341858
• Molecular Formula: C31H44N6O5
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.34
• IUPAC Name: tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate
• SMILES: C=Cc1nn(C2CCCCO2)c2ncc(-c3c(COC4CC4)nn(C)c3O[C@@H](C)CN(CC)C(=O)OC(C)(C)C)cc12
• InChI: InChI=1S/C31H44N6O5/c1-8-24-23-16-21(17-32-28(23)37(34-24)26-12-10-11-15-39-26)27-25(19-40-22-13-14-22)33-35(7)29(27)41-20(3)18-36(9-2)30(38)42-31(4,5)6/h8,16-17,20,22,26H,1,9-15,18-19H2,2-7H3/t20-,26?/m0/s1
• InChIKey: QOQSBUYPGONIHH-DQUNLGLBSA-N
• XLogP: 5.88
• TPSA: 105.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate (CID 177341858) is tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate is C=Cc1nn(C2CCCCO2)c2ncc(-c3c(COC4CC4)nn(C)c3O[C@@H](C)CN(CC)C(=O)OC(C)(C)C)cc12.

What is the InChIKey of tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate?

The InChIKey is QOQSBUYPGONIHH-DQUNLGLBSA-N. The full InChI is InChI=1S/C31H44N6O5/c1-8-24-23-16-21(17-32-28(23)37(34-24)26-12-10-11-15-39-26)27-25(19-40-22-13-14-22)33-35(7)29(27)41-20(3)18-36(9-2)30(38)42-31(4,5)6/h8,16-17,20,22,26H,1,9-15,18-19H2,2-7H3/t20-,26?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate?

tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate has a molecular weight of 580.73 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate is sourced from PubChem (CID 177341858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).