8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide

C26H29FN6O — CID 167067383

IUPAC8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide
SMILESC/N=C(/C=C(/C)C1CC1)c1cc(F)cc(CNC(=O)c2ncnc3nc(C4CCCC4)[nH]c23)c1
InChIInChI=1S/C26H29FN6O/c1-15(17-7-8-17)9-21(28-2)19-10-16(11-20(27)12-19)13-29-26(34)23-22-25(31-14-30-23)33-24(32-22)18-5-3-4-6-18/h9-12,14,17-18H,3-8,13H2,1-2H3,(H,29,34)(H,30,31,32,33)/b15-9-,28-21-
InChIKeyCHVSUTLURZRSSG-FOBZMUTGSA-N
MW460.56 g/mol
LogP4.85
Rot. Bonds7

About 8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide

8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide (PubChem CID 167067383) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is 8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide
PubChem CID167067383
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide
SMILESC/N=C(/C=C(/C)C1CC1)c1cc(F)cc(CNC(=O)c2ncnc3nc(C4CCCC4)[nH]c23)c1
InChIInChI=1S/C26H29FN6O/c1-15(17-7-8-17)9-21(28-2)19-10-16(11-20(27)12-19)13-29-26(34)23-22-25(31-14-30-23)33-24(32-22)18-5-3-4-6-18/h9-12,14,17-18H,3-8,13H2,1-2H3,(H,29,34)(H,30,31,32,33)/b15-9-,28-21-
InChIKeyCHVSUTLURZRSSG-FOBZMUTGSA-N
XLogP4.85
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide?
The IUPAC name of 8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide (CID 167067383) is 8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide?
The canonical SMILES for 8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide is C/N=C(/C=C(/C)C1CC1)c1cc(F)cc(CNC(=O)c2ncnc3nc(C4CCCC4)[nH]c23)c1.
What is the InChIKey of 8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide?
The InChIKey is CHVSUTLURZRSSG-FOBZMUTGSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-15(17-7-8-17)9-21(28-2)19-10-16(11-20(27)12-19)13-29-26(34)23-22-25(31-14-30-23)33-24(32-22)18-5-3-4-6-18/h9-12,14,17-18H,3-8,13H2,1-2H3,(H,29,34)(H,30,31,32,33)/b15-9-,28-21-.
What are the key properties of 8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide?
8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-[[3-[C-[(Z)-2-cyclopropylprop-1-enyl]-N-methylcarbonimidoyl]-5-fluorophenyl]methyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 167067383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).