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

C21H22F3N9O2 — CID 66802208

IUPAC9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
SMILESCCn1c(C(=O)NCC(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21
InChIInChI=1S/C21H22F3N9O2/c1-2-32-17-14(29-18(32)19(34)26-10-21(22,23)24)16(27-11-28-17)31-8-5-12(6-9-31)33-13-4-3-7-25-15(13)30-20(33)35/h3-4,7,11-12H,2,5-6,8-10H2,1H3,(H,26,34)(H,25,30,35)
InChIKeyBBDMEAOXBPYKEM-UHFFFAOYSA-N
MW489.46 g/mol
LogP2.02
Rot. Bonds5

About 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

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 (PubChem CID 66802208) has the molecular formula C21H22F3N9O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
PubChem CID66802208
Molecular FormulaC21H22F3N9O2
Molecular Weight489.46 g/mol
Exact Mass489.18
IUPAC Name9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
SMILESCCn1c(C(=O)NCC(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21
InChIInChI=1S/C21H22F3N9O2/c1-2-32-17-14(29-18(32)19(34)26-10-21(22,23)24)16(27-11-28-17)31-8-5-12(6-9-31)33-13-4-3-7-25-15(13)30-20(33)35/h3-4,7,11-12H,2,5-6,8-10H2,1H3,(H,26,34)(H,25,30,35)
InChIKeyBBDMEAOXBPYKEM-UHFFFAOYSA-N
XLogP2.02
TPSA126.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(C(=O)NCC(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21.
What is the InChIKey of 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?
The InChIKey is BBDMEAOXBPYKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N9O2/c1-2-32-17-14(29-18(32)19(34)26-10-21(22,23)24)16(27-11-28-17)31-8-5-12(6-9-31)33-13-4-3-7-25-15(13)30-20(33)35/h3-4,7,11-12H,2,5-6,8-10H2,1H3,(H,26,34)(H,25,30,35).
What are the key properties of 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?
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 has a molecular weight of 489.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66802208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).