9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide

C20H21F3N9O2+ — CID 123552298

IUPAC9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide
SMILESC[n+]1c(C(=O)NCC(F)(F)F)[nH]c2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21
InChIInChI=1S/C20H20F3N9O2/c1-30-15-13(28-17(30)18(33)25-9-20(21,22)23)16(27-10-26-15)31-7-4-11(5-8-31)32-12-3-2-6-24-14(12)29-19(32)34/h2-3,6,10-11H,4-5,7-9H2,1H3,(H2,24,25,29,33,34)/p+1
InChIKeyQGTVMSLLJRXLRO-UHFFFAOYSA-O
MW476.44 g/mol
LogP0.95
Rot. Bonds4

About 9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide

9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide (PubChem CID 123552298) has the molecular formula C20H21F3N9O2+ and a molecular weight of 476.44 g/mol. Its IUPAC name is 9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide.

Molecular Properties

Compound Name9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide
PubChem CID123552298
Molecular FormulaC20H21F3N9O2+
Molecular Weight476.44 g/mol
Exact Mass476.18
IUPAC Name9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide
SMILESC[n+]1c(C(=O)NCC(F)(F)F)[nH]c2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21
InChIInChI=1S/C20H20F3N9O2/c1-30-15-13(28-17(30)18(33)25-9-20(21,22)23)16(27-10-26-15)31-7-4-11(5-8-31)32-12-3-2-6-24-14(12)29-19(32)34/h2-3,6,10-11H,4-5,7-9H2,1H3,(H2,24,25,29,33,34)/p+1
InChIKeyQGTVMSLLJRXLRO-UHFFFAOYSA-O
XLogP0.95
TPSA128.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl]-3-Oxopropanenitrile
CID 53341457
2-(4-((4-imidazo(1,2-a)pyridin-3-ylpyrimidin-2-yl)amino)piperidin-1-yl)-N-methylacetamide
CID 24801863
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
2,2-Dimethyl-3-[(4-{[2-Methyl-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Yl]amino}pyrimidin-2-Yl)amino]propanamide
CID 76280903
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
CID 56591424
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 66574145
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one
CID 67123577
US10399987, Example 20
CID 126537451
N-(3-fluoro-4-pyridinyl)-2-(6-methyl-2-pyridinyl)-7H-purin-6-amine
CID 126622458
1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 162356161
4-(4-{[2-{[(3s)-1-Acetylpyrrolidin-3-Yl]amino}-9-(Propan-2-Yl)-9h-Purin-6-Yl]amino}phenyl)-1-Methylpiperazin-1-Ium
CID 124222449
3-[(3R,4R)-4-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 60165955

Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide?
The IUPAC name of 9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide (CID 123552298) is 9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide.
What is the SMILES notation for 9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide?
The canonical SMILES for 9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide is C[n+]1c(C(=O)NCC(F)(F)F)[nH]c2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21.
What is the InChIKey of 9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide?
The InChIKey is QGTVMSLLJRXLRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20F3N9O2/c1-30-15-13(28-17(30)18(33)25-9-20(21,22)23)16(27-10-26-15)31-7-4-11(5-8-31)32-12-3-2-6-24-14(12)29-19(32)34/h2-3,6,10-11H,4-5,7-9H2,1H3,(H2,24,25,29,33,34)/p+1.
What are the key properties of 9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide?
9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide has a molecular weight of 476.44 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide is sourced from PubChem (CID 123552298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).