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

C25H29N7O2S — CID 118138977

IUPAC2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3nc(N4CCOCC4)[nH]c23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C25H29N7O2S/c1-15-11-16(5-6-17(15)12-26-22(33)18-13-27-23(35-18)25(2,3)4)19-20-21(29-14-28-19)31-24(30-20)32-7-9-34-10-8-32/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,26,33)(H,28,29,30,31)
InChIKeyVBGXQORLJSOJET-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.85
Rot. Bonds5

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

2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118138977) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118138977
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3nc(N4CCOCC4)[nH]c23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C25H29N7O2S/c1-15-11-16(5-6-17(15)12-26-22(33)18-13-27-23(35-18)25(2,3)4)19-20-21(29-14-28-19)31-24(30-20)32-7-9-34-10-8-32/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,26,33)(H,28,29,30,31)
InChIKeyVBGXQORLJSOJET-UHFFFAOYSA-N
XLogP3.85
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 167607577
2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139404
2-tert-butyl-N-[[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139811
2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139709
2-tert-butyl-N-[[4-(6-chloropyridazin-4-yl)-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyridazin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 167677158
2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139794
2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139507
N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 123380838
2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide
CID 118226854
5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide
CID 144863054
N-[(2,4-dimethylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 55718847

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118138977) is 2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ncnc3nc(N4CCOCC4)[nH]c23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VBGXQORLJSOJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-15-11-16(5-6-17(15)12-26-22(33)18-13-27-23(35-18)25(2,3)4)19-20-21(29-14-28-19)31-24(30-20)32-7-9-34-10-8-32/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,26,33)(H,28,29,30,31).
What are the key properties of 2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118138977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).