N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide

C25H31N9O2 — CID 46926982

IUPACN-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide
SMILESCc1cc(OCCCNC(=O)c2ncc[nH]2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C25H31N9O2/c1-16-14-18(36-13-5-10-28-24(35)23-26-11-12-27-23)8-9-19(16)32-25-33-21-20(29-15-30-21)22(34-25)31-17-6-3-2-4-7-17/h8-9,11-12,14-15,17H,2-7,10,13H2,1H3,(H,26,27)(H,28,35)(H3,29,30,31,32,33,34)
InChIKeyKGCXBQGVCGGSDD-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.07
Rot. Bonds10

About N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide

N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide (PubChem CID 46926982) has the molecular formula C25H31N9O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide
PubChem CID46926982
Molecular FormulaC25H31N9O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC NameN-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide
SMILESCc1cc(OCCCNC(=O)c2ncc[nH]2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C25H31N9O2/c1-16-14-18(36-13-5-10-28-24(35)23-26-11-12-27-23)8-9-19(16)32-25-33-21-20(29-15-30-21)22(34-25)31-17-6-3-2-4-7-17/h8-9,11-12,14-15,17H,2-7,10,13H2,1H3,(H,26,27)(H,28,35)(H3,29,30,31,32,33,34)
InChIKeyKGCXBQGVCGGSDD-UHFFFAOYSA-N
XLogP4.07
TPSA145.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide (CID 46926982) is N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide is Cc1cc(OCCCNC(=O)c2ncc[nH]2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide?
The InChIKey is KGCXBQGVCGGSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2/c1-16-14-18(36-13-5-10-28-24(35)23-26-11-12-27-23)8-9-19(16)32-25-33-21-20(29-15-30-21)22(34-25)31-17-6-3-2-4-7-17/h8-9,11-12,14-15,17H,2-7,10,13H2,1H3,(H,26,27)(H,28,35)(H3,29,30,31,32,33,34).
What are the key properties of N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide?
N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 4.07, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylphenoxy]propyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 46926982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).