N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine

C27H36N8 — CID 67438299

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine
SMILESCc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(CCn3ccnc3)CC2)nc2ncn(C)c12
InChIInChI=1S/C27H36N8/c1-19-6-7-21(27(2,3)4)16-22(19)30-25-23-24(29-18-33(23)5)31-26(32-25)35-13-9-20(10-14-35)8-12-34-15-11-28-17-34/h6-7,11,15-18,20H,8-10,12-14H2,1-5H3,(H,30,31,32)
InChIKeyFVIXKWFHBSCFCZ-UHFFFAOYSA-N
MW472.64 g/mol
LogP5.22
Rot. Bonds6

About N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine

N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine (PubChem CID 67438299) has the molecular formula C27H36N8 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine
PubChem CID67438299
Molecular FormulaC27H36N8
Molecular Weight472.64 g/mol
Exact Mass472.31
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine
SMILESCc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(CCn3ccnc3)CC2)nc2ncn(C)c12
InChIInChI=1S/C27H36N8/c1-19-6-7-21(27(2,3)4)16-22(19)30-25-23-24(29-18-33(23)5)31-26(32-25)35-13-9-20(10-14-35)8-12-34-15-11-28-17-34/h6-7,11,15-18,20H,8-10,12-14H2,1-5H3,(H,30,31,32)
InChIKeyFVIXKWFHBSCFCZ-UHFFFAOYSA-N
XLogP5.22
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine (CID 67438299) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine is Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(CCn3ccnc3)CC2)nc2ncn(C)c12.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine?
The InChIKey is FVIXKWFHBSCFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8/c1-19-6-7-21(27(2,3)4)16-22(19)30-25-23-24(29-18-33(23)5)31-26(32-25)35-13-9-20(10-14-35)8-12-34-15-11-28-17-34/h6-7,11,15-18,20H,8-10,12-14H2,1-5H3,(H,30,31,32).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine has a molecular weight of 472.64 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-7-methylpurin-6-amine is sourced from PubChem (CID 67438299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).