2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine

C44H44Cl2F3N14O4S2+ — CID 158312649

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 158312649) has the molecular formula C44H44Cl2F3N14O4S2+ and a molecular weight of 1024.96 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine
• PubChem CID: 158312649
• Molecular Formula: C44H44Cl2F3N14O4S2+
• Molecular Weight: 1024.96 g/mol
• Exact Mass: 1023.24
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine
• SMILES: C[n+]1c[nH]c(S(=O)(=O)N2CCCC(CNc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)c1.O=S(=O)(c1ccccc1F)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C23H21ClF2N6O2S.C21H22ClFN8O2S/c24-15-8-16-17(11-29-21(16)28-10-15)22-30-12-19(26)23(31-22)27-9-14-4-3-7-32(13-14)35(33,34)20-6-2-1-5-18(20)25;1-30-11-18(28-12-30)34(32,33)31-4-2-3-13(10-31)6-24-21-17(23)9-27-20(29-21)16-8-26-19-15(16)5-14(22)7-25-19/h1-2,5-6,8,10-12,14H,3-4,7,9,13H2,(H,28,29)(H,27,30,31);5,7-9,11-13H,2-4,6,10H2,1H3,(H2,24,25,26,27,29)/p+1
• InChIKey: RXBUUFIBMWQHEH-UHFFFAOYSA-O
• XLogP: 6.94
• TPSA: 227.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.96
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine?

The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine (CID 158312649) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine.

What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine?

The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine is C[n+]1c[nH]c(S(=O)(=O)N2CCCC(CNc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)c1.O=S(=O)(c1ccccc1F)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine?

The InChIKey is RXBUUFIBMWQHEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21ClF2N6O2S.C21H22ClFN8O2S/c24-15-8-16-17(11-29-21(16)28-10-15)22-30-12-19(26)23(31-22)27-9-14-4-3-7-32(13-14)35(33,34)20-6-2-1-5-18(20)25;1-30-11-18(28-12-30)34(32,33)31-4-2-3-13(10-31)6-24-21-17(23)9-27-20(29-21)16-8-26-19-15(16)5-14(22)7-25-19/h1-2,5-6,8,10-12,14H,3-4,7,9,13H2,(H,28,29)(H,27,30,31);5,7-9,11-13H,2-4,6,10H2,1H3,(H2,24,25,26,27,29)/p+1.

What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine?

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 1024.96 g/mol, XLogP of 6.94, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-[(3-methyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 158312649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).