dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate

C39H45BrF6K2N16O5 — CID 158167255

About dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate

dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate (PubChem CID 158167255) has the molecular formula C39H45BrF6K2N16O5 and a molecular weight of 1089.98 g/mol. Its IUPAC name is dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate.

Molecular Properties

• Compound Name: dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate
• PubChem CID: 158167255
• Molecular Formula: C39H45BrF6K2N16O5
• Molecular Weight: 1089.98 g/mol
• Exact Mass: 1088.21
• IUPAC Name: dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate
• SMILES: Brc1ccccn1.CCn1c(C(=O)NCC(F)(F)F)nc2c(N[C@H]3CCN(c4ccccn4)C3)ncnc21.CCn1c(C(=O)NCC(F)(F)F)nc2c(N[C@H]3CCNC3)ncnc21.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C19H21F3N8O.C14H18F3N7O.C5H4BrN.CH2O3.2K.H/c1-2-30-16-14(28-17(30)18(31)24-10-19(20,21)22)15(25-11-26-16)27-12-6-8-29(9-12)13-5-3-4-7-23-13;1-2-24-11-9(23-12(24)13(25)19-6-14(15,16)17)10(20-7-21-11)22-8-3-4-18-5-8;6-5-3-1-2-4-7-5;2-1-4-3;;;/h3-5,7,11-12H,2,6,8-10H2,1H3,(H,24,31)(H,25,26,27);7-8,18H,2-6H2,1H3,(H,19,25)(H,20,21,22);1-4H;1,3H;;;/q;;;;2*+1;-1/p-1/t12-;8-;;;;;/m00...../s1
• InChIKey: MCUSXTBXEIQVLZ-SROYJBJBSA-M
• XLogP: -2.46
• TPSA: 259.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.98
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate?

The IUPAC name of dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate (CID 158167255) is dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate.

What is the SMILES notation for dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate?

The canonical SMILES for dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate is Brc1ccccn1.CCn1c(C(=O)NCC(F)(F)F)nc2c(N[C@H]3CCN(c4ccccn4)C3)ncnc21.CCn1c(C(=O)NCC(F)(F)F)nc2c(N[C@H]3CCNC3)ncnc21.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate?

The InChIKey is MCUSXTBXEIQVLZ-SROYJBJBSA-M. The full InChI is InChI=1S/C19H21F3N8O.C14H18F3N7O.C5H4BrN.CH2O3.2K.H/c1-2-30-16-14(28-17(30)18(31)24-10-19(20,21)22)15(25-11-26-16)27-12-6-8-29(9-12)13-5-3-4-7-23-13;1-2-24-11-9(23-12(24)13(25)19-6-14(15,16)17)10(20-7-21-11)22-8-3-4-18-5-8;6-5-3-1-2-4-7-5;2-1-4-3;;;/h3-5,7,11-12H,2,6,8-10H2,1H3,(H,24,31)(H,25,26,27);7-8,18H,2-6H2,1H3,(H,19,25)(H,20,21,22);1-4H;1,3H;;;/q;;;;2*+1;-1/p-1/t12-;8-;;;;;/m00...../s1.

What are the key properties of dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate?

dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate has a molecular weight of 1089.98 g/mol, XLogP of -2.46, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-bromopyridine;9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;9-ethyl-6-[[(3S)-pyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide;hydride;oxido formate is sourced from PubChem (CID 158167255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).