ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide

C40H45F3N18O5 — CID 158078671

IUPACethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
SMILESCCN.Cn1c(C(=O)NCC(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21.Cn1c(C(=O)O)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21
InChIInChI=1S/C20H20F3N9O2.C18H18N8O3.C2H7N/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;1-24-14-12(22-16(24)17(27)28)15(21-9-20-14)25-7-4-10(5-8-25)26-11-3-2-6-19-13(11)23-18(26)29;1-2-3/h2-3,6,10-11H,4-5,7-9H2,1H3,(H,25,33)(H,24,29,34);2-3,6,9-10H,4-5,7-8H2,1H3,(H,27,28)(H,19,23,29);2-3H2,1H3
InChIKeyFMRHHGVBNPDLSY-UHFFFAOYSA-N
MW914.91 g/mol
LogP2.44
Rot. Bonds7

About ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide

ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide (PubChem CID 158078671) has the molecular formula C40H45F3N18O5 and a molecular weight of 914.91 g/mol. Its IUPAC name is ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide.

Molecular Properties

Compound Nameethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
PubChem CID158078671
Molecular FormulaC40H45F3N18O5
Molecular Weight914.91 g/mol
Exact Mass914.38
IUPAC Nameethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
SMILESCCN.Cn1c(C(=O)NCC(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21.Cn1c(C(=O)O)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21
InChIInChI=1S/C20H20F3N9O2.C18H18N8O3.C2H7N/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;1-24-14-12(22-16(24)17(27)28)15(21-9-20-14)25-7-4-10(5-8-25)26-11-3-2-6-19-13(11)23-18(26)29;1-2-3/h2-3,6,10-11H,4-5,7-9H2,1H3,(H,25,33)(H,24,29,34);2-3,6,9-10H,4-5,7-8H2,1H3,(H,27,28)(H,19,23,29);2-3H2,1H3
InChIKeyFMRHHGVBNPDLSY-UHFFFAOYSA-N
XLogP2.44
TPSA287.46 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.91
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide with MolForge

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Related Compounds

9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 68070485
9-cyclopentyl-2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethylpurine-8-carboxamide
CID 137507685
9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 66802208
N-(2-fluoroethyl)-9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 89984144
9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 90158744
9-ethyl-6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 90168817
5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 90187560
(2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 117750854
2-[4-[6-[[1-(2-Cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 118164205
2-[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 118164213
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
N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide
CID 123831622

Frequently Asked Questions

What is the IUPAC name of ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The IUPAC name of ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide (CID 158078671) is ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide.
What is the SMILES notation for ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The canonical SMILES for ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide is CCN.Cn1c(C(=O)NCC(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21.Cn1c(C(=O)O)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21.
What is the InChIKey of ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The InChIKey is FMRHHGVBNPDLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N9O2.C18H18N8O3.C2H7N/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;1-24-14-12(22-16(24)17(27)28)15(21-9-20-14)25-7-4-10(5-8-25)26-11-3-2-6-19-13(11)23-18(26)29;1-2-3/h2-3,6,10-11H,4-5,7-9H2,1H3,(H,25,33)(H,24,29,34);2-3,6,9-10H,4-5,7-8H2,1H3,(H,27,28)(H,19,23,29);2-3H2,1H3.
What are the key properties of ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide has a molecular weight of 914.91 g/mol, XLogP of 2.44, 7 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxylic acid;9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide is sourced from PubChem (CID 158078671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).