2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide

C26H32F3N7O — CID 156872197

IUPAC2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)N1CCC(Cn2cnc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)CC1
InChIInChI=1S/C26H32F3N7O/c1-25(2,24(30)37)35-11-9-18(10-12-35)13-34-16-33-21-22(34)31-15-32-23(21)36(20-7-8-20)14-17-3-5-19(6-4-17)26(27,28)29/h3-6,15-16,18,20H,7-14H2,1-2H3,(H2,30,37)
InChIKeyOEDRCTVEBYRBOE-UHFFFAOYSA-N
MW515.58 g/mol
LogP3.99
Rot. Bonds8

About 2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide

2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide (PubChem CID 156872197) has the molecular formula C26H32F3N7O and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide
PubChem CID156872197
Molecular FormulaC26H32F3N7O
Molecular Weight515.58 g/mol
Exact Mass515.26
IUPAC Name2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)N1CCC(Cn2cnc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)CC1
InChIInChI=1S/C26H32F3N7O/c1-25(2,24(30)37)35-11-9-18(10-12-35)13-34-16-33-21-22(34)31-15-32-23(21)36(20-7-8-20)14-17-3-5-19(6-4-17)26(27,28)29/h3-6,15-16,18,20H,7-14H2,1-2H3,(H2,30,37)
InChIKeyOEDRCTVEBYRBOE-UHFFFAOYSA-N
XLogP3.99
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one
CID 167584984
methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate
CID 156872010
2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 156872012
2-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872063
2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide
CID 156871963
1-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
CID 167552906
2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 166976342
4-N-cyclopropyl-5-fluoro-6-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 156511805
tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
tert-butyl 4-amino-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 156511897
2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872055
2-[(3R,4R)-4-[[5-fluoro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872057

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide (CID 156872197) is 2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide is CC(C)(C(N)=O)N1CCC(Cn2cnc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)CC1.
What is the InChIKey of 2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide?
The InChIKey is OEDRCTVEBYRBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O/c1-25(2,24(30)37)35-11-9-18(10-12-35)13-34-16-33-21-22(34)31-15-32-23(21)36(20-7-8-20)14-17-3-5-19(6-4-17)26(27,28)29/h3-6,15-16,18,20H,7-14H2,1-2H3,(H2,30,37).
What are the key properties of 2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide?
2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide has a molecular weight of 515.58 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 156872197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).