6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C33H33F3N6O2 — CID 144678355

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC#C[C@@H](c1ccccc1)N(CC1CC1)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H33F3N6O2/c1-3-26(24-8-5-4-6-9-24)41(18-21-12-13-21)32-40-29-27(42(32)19-22-14-16-25(17-15-22)33(34,35)36)28(38-30(39-29)31(43)44)37-20(2)23-10-7-11-23/h1,4-6,8-9,14-17,20-21,23,26H,7,10-13,18-19H2,2H3,(H,43,44)(H,37,38,39)/t20-,26+/m1/s1
InChIKeyFNASNVRZIKUBCP-IBVKSMDESA-N
MW602.66 g/mol
LogP6.78
Rot. Bonds11

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 144678355) has the molecular formula C33H33F3N6O2 and a molecular weight of 602.66 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID144678355
Molecular FormulaC33H33F3N6O2
Molecular Weight602.66 g/mol
Exact Mass602.26
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC#C[C@@H](c1ccccc1)N(CC1CC1)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H33F3N6O2/c1-3-26(24-8-5-4-6-9-24)41(18-21-12-13-21)32-40-29-27(42(32)19-22-14-16-25(17-15-22)33(34,35)36)28(38-30(39-29)31(43)44)37-20(2)23-10-7-11-23/h1,4-6,8-9,14-17,20-21,23,26H,7,10-13,18-19H2,2H3,(H,43,44)(H,37,38,39)/t20-,26+/m1/s1
InChIKeyFNASNVRZIKUBCP-IBVKSMDESA-N
XLogP6.78
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 144678355) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C#C[C@@H](c1ccccc1)N(CC1CC1)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is FNASNVRZIKUBCP-IBVKSMDESA-N. The full InChI is InChI=1S/C33H33F3N6O2/c1-3-26(24-8-5-4-6-9-24)41(18-21-12-13-21)32-40-29-27(42(32)19-22-14-16-25(17-15-22)33(34,35)36)28(38-30(39-29)31(43)44)37-20(2)23-10-7-11-23/h1,4-6,8-9,14-17,20-21,23,26H,7,10-13,18-19H2,2H3,(H,43,44)(H,37,38,39)/t20-,26+/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 602.66 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 144678355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).