bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide

C72H64N16O9S6 — CID 167624646

About bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide

bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 167624646) has the molecular formula C72H64N16O9S6 and a molecular weight of 1489.81 g/mol. Its IUPAC name is bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 167624646
• Molecular Formula: C72H64N16O9S6
• Molecular Weight: 1489.81 g/mol
• Exact Mass: 1488.34
• IUPAC Name: bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
• SMILES: CC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.CC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.CNC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1
• InChI: InChI=1S/C24H22N6O3S2.2C24H21N5O3S2/c1-26-23(31)20-12-34-24(30-20)19-11-28-22-18(5-6-27-22)21(19)29-16-7-15(8-16)13-35(32,33)17-4-2-3-14(9-17)10-25;2*1-14(30)21-12-33-24(29-21)20-11-27-23-19(5-6-26-23)22(20)28-17-7-16(8-17)13-34(31,32)18-4-2-3-15(9-18)10-25/h2-6,9,11-12,15-16H,7-8,13H2,1H3,(H,26,31)(H2,27,28,29);2*2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,26,27,28)
• InChIKey: MXQBADHRXXHESH-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 397.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1489.81
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide (CID 167624646) is bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide is CC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.CC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.CNC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.

What is the InChIKey of bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is MXQBADHRXXHESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S2.2C24H21N5O3S2/c1-26-23(31)20-12-34-24(30-20)19-11-28-22-18(5-6-27-22)21(19)29-16-7-15(8-16)13-35(32,33)17-4-2-3-14(9-17)10-25;2*1-14(30)21-12-33-24(29-21)20-11-27-23-19(5-6-26-23)22(20)28-17-7-16(8-17)13-34(31,32)18-4-2-3-15(9-18)10-25/h2-6,9,11-12,15-16H,7-8,13H2,1H3,(H,26,31)(H2,27,28,29);2*2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,26,27,28).

What are the key properties of bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?

bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 1489.81 g/mol, XLogP of 12.43, 21 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167624646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).