[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

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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).