9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile

C25H27F3N8O2 — CID 126962089

IUPAC9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile
SMILESCn1cnc2c(-c3cnc(OCCC4CCN(C(=O)C5CCCN5)CC4)c(C(F)(F)F)c3)nc(C#N)nc21
InChIInChI=1S/C25H27F3N8O2/c1-35-14-32-21-20(33-19(12-29)34-22(21)35)16-11-17(25(26,27)28)23(31-13-16)38-10-6-15-4-8-36(9-5-15)24(37)18-3-2-7-30-18/h11,13-15,18,30H,2-10H2,1H3
InChIKeyNTZJNMBDKYYGFP-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.08
Rot. Bonds6

About 9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile

9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile (PubChem CID 126962089) has the molecular formula C25H27F3N8O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is 9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile.

Molecular Properties

Compound Name9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile
PubChem CID126962089
Molecular FormulaC25H27F3N8O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile
SMILESCn1cnc2c(-c3cnc(OCCC4CCN(C(=O)C5CCCN5)CC4)c(C(F)(F)F)c3)nc(C#N)nc21
InChIInChI=1S/C25H27F3N8O2/c1-35-14-32-21-20(33-19(12-29)34-22(21)35)16-11-17(25(26,27)28)23(31-13-16)38-10-6-15-4-8-36(9-5-15)24(37)18-3-2-7-30-18/h11,13-15,18,30H,2-10H2,1H3
InChIKeyNTZJNMBDKYYGFP-UHFFFAOYSA-N
XLogP3.08
TPSA121.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[6-[2-(1-tert-butylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurine-2-carbonitrile
CID 126962092
6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile
CID 141455155
tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053112
methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile
CID 158463371
tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053119
4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
CID 118047289
(4-propylpiperidin-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 94372824
tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053114
4-[3-methyl-4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053265
2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
CID 130412450
[4-(methoxymethyl)piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 63978813
[4-(methoxymethyl)piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 119319211

Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile?
The IUPAC name of 9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile (CID 126962089) is 9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile.
What is the SMILES notation for 9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile?
The canonical SMILES for 9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile is Cn1cnc2c(-c3cnc(OCCC4CCN(C(=O)C5CCCN5)CC4)c(C(F)(F)F)c3)nc(C#N)nc21.
What is the InChIKey of 9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile?
The InChIKey is NTZJNMBDKYYGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O2/c1-35-14-32-21-20(33-19(12-29)34-22(21)35)16-11-17(25(26,27)28)23(31-13-16)38-10-6-15-4-8-36(9-5-15)24(37)18-3-2-7-30-18/h11,13-15,18,30H,2-10H2,1H3.
What are the key properties of 9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile?
9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile has a molecular weight of 528.54 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile is sourced from PubChem (CID 126962089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).