N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine

C24H31N9 — CID 67437827

IUPACN-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine
SMILESCc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(n3ccnn3)CC2)nc2ncn(C)c12
InChIInChI=1S/C24H31N9/c1-16-6-7-17(24(2,3)4)14-19(16)27-22-20-21(25-15-31(20)5)28-23(29-22)32-11-8-18(9-12-32)33-13-10-26-30-33/h6-7,10,13-15,18H,8-9,11-12H2,1-5H3,(H,27,28,29)
InChIKeyNVLTVYWIYYQXIT-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.15
Rot. Bonds4

About N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine

N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine (PubChem CID 67437827) has the molecular formula C24H31N9 and a molecular weight of 445.58 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine
PubChem CID67437827
Molecular FormulaC24H31N9
Molecular Weight445.58 g/mol
Exact Mass445.27
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine
SMILESCc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(n3ccnn3)CC2)nc2ncn(C)c12
InChIInChI=1S/C24H31N9/c1-16-6-7-17(24(2,3)4)14-19(16)27-22-20-21(25-15-31(20)5)28-23(29-22)32-11-8-18(9-12-32)33-13-10-26-30-33/h6-7,10,13-15,18H,8-9,11-12H2,1-5H3,(H,27,28,29)
InChIKeyNVLTVYWIYYQXIT-UHFFFAOYSA-N
XLogP4.15
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine (CID 67437827) is N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine is Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(n3ccnn3)CC2)nc2ncn(C)c12.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine?
The InChIKey is NVLTVYWIYYQXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9/c1-16-6-7-17(24(2,3)4)14-19(16)27-22-20-21(25-15-31(20)5)28-23(29-22)32-11-8-18(9-12-32)33-13-10-26-30-33/h6-7,10,13-15,18H,8-9,11-12H2,1-5H3,(H,27,28,29).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine has a molecular weight of 445.58 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(triazol-1-yl)piperidin-1-yl]purin-6-amine is sourced from PubChem (CID 67437827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).