N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide

C26H27N5OS — CID 162668853

IUPACN-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ccnc(Nc3ccccc3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C26H27N5OS/c1-17-14-18(21-12-13-27-25(31-21)30-20-8-6-5-7-9-20)10-11-19(17)15-28-23(32)22-16-29-24(33-22)26(2,3)4/h5-14,16H,15H2,1-4H3,(H,28,32)(H,27,30,31)
InChIKeyZUKRTJPNWFLINI-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.88
Rot. Bonds6

About N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide

N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide (PubChem CID 162668853) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
PubChem CID162668853
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC NameN-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ccnc(Nc3ccccc3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C26H27N5OS/c1-17-14-18(21-12-13-27-25(31-21)30-20-8-6-5-7-9-20)10-11-19(17)15-28-23(32)22-16-29-24(33-22)26(2,3)4/h5-14,16H,15H2,1-4H3,(H,28,32)(H,27,30,31)
InChIKeyZUKRTJPNWFLINI-UHFFFAOYSA-N
XLogP5.88
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 25113172
SirReal2
CID 1096292
2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 21911267
2-(pyridin-2-ylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 21911293
N-(2,6-dimethylphenyl)-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 21911586
1-[2-(2-{[2-(Dimethylamino)ethyl]amino}-6-{2-[(1-Methylethyl)amino]-1,3-Thiazol-5-Yl}pyrimidin-4-Yl)benzyl]-3-Ethylurea
CID 46864262
2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 91809176
2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide
CID 118139251
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 156735204
N-{3-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-benzyl}-acetamide
CID 10361685
2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-4-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 162648404
N-(4-(4-(2-(Ethylamino)-4-methylthiazol-5-yl)pyrimidin-2-ylamino)benzyl)acetamide
CID 11646645

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide (CID 162668853) is N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide is Cc1cc(-c2ccnc(Nc3ccccc3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZUKRTJPNWFLINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-17-14-18(21-12-13-27-25(31-21)30-20-8-6-5-7-9-20)10-11-19(17)15-28-23(32)22-16-29-24(33-22)26(2,3)4/h5-14,16H,15H2,1-4H3,(H,28,32)(H,27,30,31).
What are the key properties of N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide?
N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-anilinopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162668853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).