2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide

C27H34N8OS — CID 118138962

IUPAC2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3nc(N4CCC(N(C)C)C4)[nH]c23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C27H34N8OS/c1-16-11-17(7-8-18(16)12-28-24(36)20-13-29-25(37-20)27(2,3)4)21-22-23(31-15-30-21)33-26(32-22)35-10-9-19(14-35)34(5)6/h7-8,11,13,15,19H,9-10,12,14H2,1-6H3,(H,28,36)(H,30,31,32,33)
InChIKeyQCQVMPDFOBUDTK-UHFFFAOYSA-N
MW518.69 g/mol
LogP4.15
Rot. Bonds6

About 2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118138962) has the molecular formula C27H34N8OS and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118138962
Molecular FormulaC27H34N8OS
Molecular Weight518.69 g/mol
Exact Mass518.26
IUPAC Name2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3nc(N4CCC(N(C)C)C4)[nH]c23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C27H34N8OS/c1-16-11-17(7-8-18(16)12-28-24(36)20-13-29-25(37-20)27(2,3)4)21-22-23(31-15-30-21)33-26(32-22)35-10-9-19(14-35)34(5)6/h7-8,11,13,15,19H,9-10,12,14H2,1-6H3,(H,28,36)(H,30,31,32,33)
InChIKeyQCQVMPDFOBUDTK-UHFFFAOYSA-N
XLogP4.15
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118138962) is 2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ncnc3nc(N4CCC(N(C)C)C4)[nH]c23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is QCQVMPDFOBUDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8OS/c1-16-11-17(7-8-18(16)12-28-24(36)20-13-29-25(37-20)27(2,3)4)21-22-23(31-15-30-21)33-26(32-22)35-10-9-19(14-35)34(5)6/h7-8,11,13,15,19H,9-10,12,14H2,1-6H3,(H,28,36)(H,30,31,32,33).
What are the key properties of 2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 518.69 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118138962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).