[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid

C25H19F3N8O3 — CID 126622417

IUPAC[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(NC(=O)O)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
InChIInChI=1S/C25H19F3N8O3/c1-39-16-7-5-14(6-8-16)12-36-13-30-20-22(31-15-9-10-29-19(11-15)33-24(37)38)34-21(35-23(20)36)17-3-2-4-18(32-17)25(26,27)28/h2-11,13H,12H2,1H3,(H,37,38)(H2,29,31,33,34,35)
InChIKeyWJUCBWBOTQBCDY-UHFFFAOYSA-N
MW536.47 g/mol
LogP5.19
Rot. Bonds7

About [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid

[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid (PubChem CID 126622417) has the molecular formula C25H19F3N8O3 and a molecular weight of 536.47 g/mol. Its IUPAC name is [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid
PubChem CID126622417
Molecular FormulaC25H19F3N8O3
Molecular Weight536.47 g/mol
Exact Mass536.15
IUPAC Name[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(NC(=O)O)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
InChIInChI=1S/C25H19F3N8O3/c1-39-16-7-5-14(6-8-16)12-36-13-30-20-22(31-15-9-10-29-19(11-15)33-24(37)38)34-21(35-23(20)36)17-3-2-4-18(32-17)25(26,27)28/h2-11,13H,12H2,1H3,(H,37,38)(H2,29,31,33,34,35)
InChIKeyWJUCBWBOTQBCDY-UHFFFAOYSA-N
XLogP5.19
TPSA139.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.47
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate
CID 160926761
N-(2-bromo-4-pyridinyl)-2-(5-fluoro-6-methyl-2-pyridinyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 126622471
methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamate
CID 126484459
2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 126484161
2-bromo-6-(trifluoromethyl)pyridine;3-fluoropyridin-4-amine;N-(3-fluoro-4-pyridinyl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;N-(3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-amine;9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine
CID 161470149
3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide
CID 126537583
2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086588
2-N-(1-cyclobutylidene-2-methoxyethyl)-4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine
CID 145236208
9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine
CID 155249163
2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117085497
2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine
CID 126622334
2-chloro-N-(4-methoxy-2,6-dimethylphenyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 56930431

Frequently Asked Questions

What is the IUPAC name of [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid?
The IUPAC name of [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid (CID 126622417) is [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid?
The canonical SMILES for [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid is COc1ccc(Cn2cnc3c(Nc4ccnc(NC(=O)O)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.
What is the InChIKey of [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid?
The InChIKey is WJUCBWBOTQBCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N8O3/c1-39-16-7-5-14(6-8-16)12-36-13-30-20-22(31-15-9-10-29-19(11-15)33-24(37)38)34-21(35-23(20)36)17-3-2-4-18(32-17)25(26,27)28/h2-11,13H,12H2,1H3,(H,37,38)(H2,29,31,33,34,35).
What are the key properties of [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid?
[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid has a molecular weight of 536.47 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 126622417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).