3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C31H35N9O2 — CID 166521838

IUPAC3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3nc(-c4ccc(N5CCNCC5)cc4)[nH]c23)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C31H35N9O2/c1-18-16-21(8-11-23(18)19(2)35-28(41)29-38-30(39-42-29)31(3,4)5)24-25-27(34-17-33-24)37-26(36-25)20-6-9-22(10-7-20)40-14-12-32-13-15-40/h6-11,16-17,19,32H,12-15H2,1-5H3,(H,35,41)(H,33,34,36,37)/t19-/m1/s1
InChIKeyZBWQMGGCZOOPTB-LJQANCHMSA-N
MW565.68 g/mol
LogP4.58
Rot. Bonds6

About 3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166521838) has the molecular formula C31H35N9O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID166521838
Molecular FormulaC31H35N9O2
Molecular Weight565.68 g/mol
Exact Mass565.29
IUPAC Name3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3nc(-c4ccc(N5CCNCC5)cc4)[nH]c23)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C31H35N9O2/c1-18-16-21(8-11-23(18)19(2)35-28(41)29-38-30(39-42-29)31(3,4)5)24-25-27(34-17-33-24)37-26(36-25)20-6-9-22(10-7-20)40-14-12-32-13-15-40/h6-11,16-17,19,32H,12-15H2,1-5H3,(H,35,41)(H,33,34,36,37)/t19-/m1/s1
InChIKeyZBWQMGGCZOOPTB-LJQANCHMSA-N
XLogP4.58
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 166521838) is 3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2ncnc3nc(-c4ccc(N5CCNCC5)cc4)[nH]c23)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ZBWQMGGCZOOPTB-LJQANCHMSA-N. The full InChI is InChI=1S/C31H35N9O2/c1-18-16-21(8-11-23(18)19(2)35-28(41)29-38-30(39-42-29)31(3,4)5)24-25-27(34-17-33-24)37-26(36-25)20-6-9-22(10-7-20)40-14-12-32-13-15-40/h6-11,16-17,19,32H,12-15H2,1-5H3,(H,35,41)(H,33,34,36,37)/t19-/m1/s1.
What are the key properties of 3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 565.68 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166521838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).