3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C32H31F3N8O3 — CID 122490561

IUPAC3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)c2[nH]cnc2n1
InChIInChI=1S/C32H31F3N8O3/c1-46-26-16-23(43-12-10-24(44)11-13-43)8-9-25(26)40-31-41-28-27(37-18-38-28)29(42-31)39-22-7-3-5-20(15-22)30(45)36-17-19-4-2-6-21(14-19)32(33,34)35/h2-9,14-16,18,24,44H,10-13,17H2,1H3,(H,36,45)(H3,37,38,39,40,41,42)
InChIKeyZIABVXWABDMOCK-UHFFFAOYSA-N
MW632.65 g/mol
LogP5.76
Rot. Bonds9

About 3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 122490561) has the molecular formula C32H31F3N8O3 and a molecular weight of 632.65 g/mol. Its IUPAC name is 3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID122490561
Molecular FormulaC32H31F3N8O3
Molecular Weight632.65 g/mol
Exact Mass632.25
IUPAC Name3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)c2[nH]cnc2n1
InChIInChI=1S/C32H31F3N8O3/c1-46-26-16-23(43-12-10-24(44)11-13-43)8-9-25(26)40-31-41-28-27(37-18-38-28)29(42-31)39-22-7-3-5-20(15-22)30(45)36-17-19-4-2-6-21(14-19)32(33,34)35/h2-9,14-16,18,24,44H,10-13,17H2,1H3,(H,36,45)(H3,37,38,39,40,41,42)
InChIKeyZIABVXWABDMOCK-UHFFFAOYSA-N
XLogP5.76
TPSA140.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 55.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 70688375
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 70692558
6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155517706
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68749690
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 44547429
1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone
CID 117082638
3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 46043451
2-(4-morpholin-4-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092220
N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321776
1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid
CID 177165542
3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 154462794
3-(2-hydroxyethoxy)-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 55734454

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 122490561) is 3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)c2[nH]cnc2n1.
What is the InChIKey of 3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is ZIABVXWABDMOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O3/c1-46-26-16-23(43-12-10-24(44)11-13-43)8-9-25(26)40-31-41-28-27(37-18-38-28)29(42-31)39-22-7-3-5-20(15-22)30(45)36-17-19-4-2-6-21(14-19)32(33,34)35/h2-9,14-16,18,24,44H,10-13,17H2,1H3,(H,36,45)(H3,37,38,39,40,41,42).
What are the key properties of 3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 632.65 g/mol, XLogP of 5.76, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 122490561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).