2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine

C56H64Cl3F3N18O6S3 — CID 158796512

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine (PubChem CID 158796512) has the molecular formula C56H64Cl3F3N18O6S3 and a molecular weight of 1344.80 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine
• PubChem CID: 158796512
• Molecular Formula: C56H64Cl3F3N18O6S3
• Molecular Weight: 1344.80 g/mol
• Exact Mass: 1342.34
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine
• SMILES: CC(C)S(=O)(=O)N1CCC[C@@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CCCS(=O)(=O)N1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CCS(=O)(=O)N1CCC[C@@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/2C19H22ClFN6O2S.C18H20ClFN6O2S/c1-11(2)30(28,29)27-5-3-4-13(10-27)25-19-16(21)9-24-18(26-19)15-8-23-17-14(15)6-12(20)7-22-17;1-2-6-30(28,29)27-5-3-4-13(11-27)25-19-16(21)10-24-18(26-19)15-9-23-17-14(15)7-12(20)8-22-17;1-2-29(27,28)26-5-3-4-12(10-26)24-18-15(20)9-23-17(25-18)14-8-22-16-13(14)6-11(19)7-21-16/h6-9,11,13H,3-5,10H2,1-2H3,(H,22,23)(H,24,25,26);7-10,13H,2-6,11H2,1H3,(H,22,23)(H,24,25,26);6-9,12H,2-5,10H2,1H3,(H,21,22)(H,23,24,25)/t13-;;12-/m1.1/s1
• InChIKey: ISXSKSTYCVEJFF-SPLAPWSNSA-N
• XLogP: 9.89
• TPSA: 311.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1344.80
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine?

The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine (CID 158796512) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine.

What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine?

The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine is CC(C)S(=O)(=O)N1CCC[C@@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CCCS(=O)(=O)N1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CCS(=O)(=O)N1CCC[C@@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine?

The InChIKey is ISXSKSTYCVEJFF-SPLAPWSNSA-N. The full InChI is InChI=1S/2C19H22ClFN6O2S.C18H20ClFN6O2S/c1-11(2)30(28,29)27-5-3-4-13(10-27)25-19-16(21)9-24-18(26-19)15-8-23-17-14(15)6-12(20)7-22-17;1-2-6-30(28,29)27-5-3-4-13(11-27)25-19-16(21)10-24-18(26-19)15-9-23-17-14(15)7-12(20)8-22-17;1-2-29(27,28)26-5-3-4-12(10-26)24-18-15(20)9-23-17(25-18)14-8-22-16-13(14)6-11(19)7-21-16/h6-9,11,13H,3-5,10H2,1-2H3,(H,22,23)(H,24,25,26);7-10,13H,2-6,11H2,1H3,(H,22,23)(H,24,25,26);6-9,12H,2-5,10H2,1H3,(H,21,22)(H,23,24,25)/t13-;;12-/m1.1/s1.

What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine?

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine has a molecular weight of 1344.80 g/mol, XLogP of 9.89, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfonylpiperidin-3-yl]-5-fluoropyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propylsulfonylpiperidin-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 158796512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).