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

C46H62N10O6S3 — CID 167566368

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

butane;tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide (PubChem CID 167566368) has the molecular formula C46H62N10O6S3 and a molecular weight of 947.27 g/mol. Its IUPAC name is butane;tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: butane;tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 167566368
• Molecular Formula: C46H62N10O6S3
• Molecular Weight: 947.27 g/mol
• Exact Mass: 946.40
• IUPAC Name: butane;tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide
• SMILES: CCCC.CCCS(=O)(=O)CC1CC(Nc2c(-c3nc(C(=O)NC)cs3)cnc3[nH]ccc23)C1.CNC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C22H27N5O3S.C20H25N5O3S2.C4H10/c1-22(2,3)30-17(28)9-12-7-13(8-12)26-18-14-5-6-24-19(14)25-10-15(18)21-27-16(11-31-21)20(29)23-4;1-3-6-30(27,28)11-12-7-13(8-12)24-17-14-4-5-22-18(14)23-9-15(17)20-25-16(10-29-20)19(26)21-2;1-3-4-2/h5-6,10-13H,7-9H2,1-4H3,(H,23,29)(H2,24,25,26);4-5,9-10,12-13H,3,6-8,11H2,1-2H3,(H,21,26)(H2,22,23,24);3-4H2,1-2H3
• InChIKey: FIKVRTCZGKPTTJ-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 225.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	947.27
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of butane;tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide (CID 167566368) is butane;tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for butane;tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide is CCCC.CCCS(=O)(=O)CC1CC(Nc2c(-c3nc(C(=O)NC)cs3)cnc3[nH]ccc23)C1.CNC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is FIKVRTCZGKPTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S.C20H25N5O3S2.C4H10/c1-22(2,3)30-17(28)9-12-7-13(8-12)26-18-14-5-6-24-19(14)25-10-15(18)21-27-16(11-31-21)20(29)23-4;1-3-6-30(27,28)11-12-7-13(8-12)24-17-14-4-5-22-18(14)23-9-15(17)20-25-16(10-29-20)19(26)21-2;1-3-4-2/h5-6,10-13H,7-9H2,1-4H3,(H,23,29)(H2,24,25,26);4-5,9-10,12-13H,3,6-8,11H2,1-2H3,(H,21,26)(H2,22,23,24);3-4H2,1-2H3.

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

butane;tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 947.27 g/mol, XLogP of 8.84, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for butane;tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167566368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).