tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate

C26H32F3N7O2 — CID 90803781

About tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate

tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 90803781) has the molecular formula C26H32F3N7O2 and a molecular weight of 531.58 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
• PubChem CID: 90803781
• Molecular Formula: C26H32F3N7O2
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.26
• IUPAC Name: tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
• SMILES: C=C(C)n1cc(-c2ccnc(N)n2)c2c(N3CCC(N(CCC(F)(F)F)C(=O)OC(C)(C)C)C3)ccnc21
• InChI: InChI=1S/C26H32F3N7O2/c1-16(2)36-15-18(19-6-10-32-23(30)33-19)21-20(7-11-31-22(21)36)34-12-8-17(14-34)35(13-9-26(27,28)29)24(37)38-25(3,4)5/h6-7,10-11,15,17H,1,8-9,12-14H2,2-5H3,(H2,30,32,33)
• InChIKey: VWNRIPOEXIORQI-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate?

The IUPAC name of tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate (CID 90803781) is tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate?

The canonical SMILES for tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate is C=C(C)n1cc(-c2ccnc(N)n2)c2c(N3CCC(N(CCC(F)(F)F)C(=O)OC(C)(C)C)C3)ccnc21.

What is the InChIKey of tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate?

The InChIKey is VWNRIPOEXIORQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O2/c1-16(2)36-15-18(19-6-10-32-23(30)33-19)21-20(7-11-31-22(21)36)34-12-8-17(14-34)35(13-9-26(27,28)29)24(37)38-25(3,4)5/h6-7,10-11,15,17H,1,8-9,12-14H2,2-5H3,(H2,30,32,33).

What are the key properties of tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate?

tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 531.58 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-prop-1-en-2-ylpyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 90803781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).