1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol

C51H56F6N10O8 — CID 161324485

IUPAC1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol
SMILESCCCC(C)O.Cc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)[nH]c(=O)n3C)nc1.Cc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1
InChIInChI=1S/C25H26F3N5O4.C21H18F3N5O3.C5H12O/c1-15-7-8-18(29-13-15)14-33-20(12-17-5-4-6-19(11-17)37-25(26,27)28)30-22-21(33)23(35)32(10-9-16(2)34)24(36)31(22)3;1-12-6-7-14(25-10-12)11-29-16(26-18-17(29)19(30)27-20(31)28(18)2)9-13-4-3-5-15(8-13)32-21(22,23)24;1-3-4-5(2)6/h4-8,11,13,16,34H,9-10,12,14H2,1-3H3;3-8,10H,9,11H2,1-2H3,(H,27,30,31);5-6H,3-4H2,1-2H3
InChIKeyVKOWHEPSSIDSAF-UHFFFAOYSA-N
MW1051.06 g/mol
LogP6.74
Rot. Bonds15

About 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol

1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol (PubChem CID 161324485) has the molecular formula C51H56F6N10O8 and a molecular weight of 1051.06 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol
PubChem CID161324485
Molecular FormulaC51H56F6N10O8
Molecular Weight1051.06 g/mol
Exact Mass1050.42
IUPAC Name1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol
SMILESCCCC(C)O.Cc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)[nH]c(=O)n3C)nc1.Cc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1
InChIInChI=1S/C25H26F3N5O4.C21H18F3N5O3.C5H12O/c1-15-7-8-18(29-13-15)14-33-20(12-17-5-4-6-19(11-17)37-25(26,27)28)30-22-21(33)23(35)32(10-9-16(2)34)24(36)31(22)3;1-12-6-7-14(25-10-12)11-29-16(26-18-17(29)19(30)27-20(31)28(18)2)9-13-4-3-5-15(8-13)32-21(22,23)24;1-3-4-5(2)6/h4-8,11,13,16,34H,9-10,12,14H2,1-3H3;3-8,10H,9,11H2,1-2H3,(H,27,30,31);5-6H,3-4H2,1-2H3
InChIKeyVKOWHEPSSIDSAF-UHFFFAOYSA-N
XLogP6.74
TPSA219.20 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.06
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol with MolForge

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
CID 57390667
1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
CID 57392463
1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one
CID 57397748
[7-[1-[(6-Methoxypyridin-3-yl)methyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 86581758
[6-[1-[(6-Methoxypyridin-3-yl)methyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118397117
7-[2-Hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 665420
1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one
CID 57392466
6-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 42690071
N-[(3-methoxyphenyl)methyl]-6-[3-[(3-methoxyphenyl)methylcarbamoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077607
7-(3-methoxyphenyl)-1,3-dimethyl-8-[4-(trifluoromethoxy)phenyl]-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 1256601
4-[6-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370917
4-[5-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370927

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol?
The IUPAC name of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol (CID 161324485) is 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol.
What is the SMILES notation for 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol?
The canonical SMILES for 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol is CCCC(C)O.Cc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)[nH]c(=O)n3C)nc1.Cc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC(C)O)c(=O)n3C)nc1.
What is the InChIKey of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol?
The InChIKey is VKOWHEPSSIDSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4.C21H18F3N5O3.C5H12O/c1-15-7-8-18(29-13-15)14-33-20(12-17-5-4-6-19(11-17)37-25(26,27)28)30-22-21(33)23(35)32(10-9-16(2)34)24(36)31(22)3;1-12-6-7-14(25-10-12)11-29-16(26-18-17(29)19(30)27-20(31)28(18)2)9-13-4-3-5-15(8-13)32-21(22,23)24;1-3-4-5(2)6/h4-8,11,13,16,34H,9-10,12,14H2,1-3H3;3-8,10H,9,11H2,1-2H3,(H,27,30,31);5-6H,3-4H2,1-2H3.
What are the key properties of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol?
1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol has a molecular weight of 1051.06 g/mol, XLogP of 6.74, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;pentan-2-ol is sourced from PubChem (CID 161324485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).