tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C38H46N8O4S3 — CID 167666503

About tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 167666503) has the molecular formula C38H46N8O4S3 and a molecular weight of 775.04 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 167666503
• Molecular Formula: C38H46N8O4S3
• Molecular Weight: 775.04 g/mol
• Exact Mass: 774.28
• IUPAC Name: tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nccs3)cnc3[nH]ccc23)C1.CCCS(=O)(=O)CC1CC(Nc2c(-c3nccs3)cnc3[nH]ccc23)C1
• InChI: InChI=1S/C20H24N4O2S.C18H22N4O2S2/c1-20(2,3)26-16(25)10-12-8-13(9-12)24-17-14-4-5-21-18(14)23-11-15(17)19-22-6-7-27-19;1-2-7-26(23,24)11-12-8-13(9-12)22-16-14-3-4-19-17(14)21-10-15(16)18-20-5-6-25-18/h4-7,11-13H,8-10H2,1-3H3,(H2,21,23,24);3-6,10,12-13H,2,7-9,11H2,1H3,(H2,19,21,22)
• InChIKey: SSKXSZPBPJOQRU-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 167.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.04
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 167666503) is tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nccs3)cnc3[nH]ccc23)C1.CCCS(=O)(=O)CC1CC(Nc2c(-c3nccs3)cnc3[nH]ccc23)C1.

What is the InChIKey of tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is SSKXSZPBPJOQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S.C18H22N4O2S2/c1-20(2,3)26-16(25)10-12-8-13(9-12)24-17-14-4-5-21-18(14)23-11-15(17)19-22-6-7-27-19;1-2-7-26(23,24)11-12-8-13(9-12)22-16-14-3-4-19-17(14)21-10-15(16)18-20-5-6-25-18/h4-7,11-13H,8-10H2,1-3H3,(H2,21,23,24);3-6,10,12-13H,2,7-9,11H2,1H3,(H2,19,21,22).

What are the key properties of tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 775.04 g/mol, XLogP of 8.31, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 167666503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).