6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C26H25F3N6O3 — CID 90325616

IUPAC6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCCOc1ccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C26H25F3N6O3/c1-3-38-19-11-8-17(12-30-19)24-34-22-20(35(24)13-15-4-9-18(10-5-15)26(27,28)29)21(31-14(2)16-6-7-16)32-23(33-22)25(36)37/h4-5,8-12,14,16H,3,6-7,13H2,1-2H3,(H,36,37)(H,31,32,33)/t14-/m1/s1
InChIKeyWIROEGWRHDWMRV-CQSZACIVSA-N
MW526.52 g/mol
LogP5.26
Rot. Bonds9

About 6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90325616) has the molecular formula C26H25F3N6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90325616
Molecular FormulaC26H25F3N6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCCOc1ccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C26H25F3N6O3/c1-3-38-19-11-8-17(12-30-19)24-34-22-20(35(24)13-15-4-9-18(10-5-15)26(27,28)29)21(31-14(2)16-6-7-16)32-23(33-22)25(36)37/h4-5,8-12,14,16H,3,6-7,13H2,1-2H3,(H,36,37)(H,31,32,33)/t14-/m1/s1
InChIKeyWIROEGWRHDWMRV-CQSZACIVSA-N
XLogP5.26
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90325616) is 6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CCOc1ccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is WIROEGWRHDWMRV-CQSZACIVSA-N. The full InChI is InChI=1S/C26H25F3N6O3/c1-3-38-19-11-8-17(12-30-19)24-34-22-20(35(24)13-15-4-9-18(10-5-15)26(27,28)29)21(31-14(2)16-6-7-16)32-23(33-22)25(36)37/h4-5,8-12,14,16H,3,6-7,13H2,1-2H3,(H,36,37)(H,31,32,33)/t14-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 526.52 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclopropylethyl]amino]-8-(6-ethoxy-3-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).