2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide

C27H30N6OS — CID 118139507

IUPAC2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ccnc(NCCc3ccncc3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C27H30N6OS/c1-18-15-20(22-10-14-30-26(33-22)29-13-9-19-7-11-28-12-8-19)5-6-21(18)16-31-24(34)23-17-32-25(35-23)27(2,3)4/h5-8,10-12,14-15,17H,9,13,16H2,1-4H3,(H,31,34)(H,29,30,33)
InChIKeyNVPJIEVRAWGHHV-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.19
Rot. Bonds8

About 2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139507) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118139507
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC Name2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ccnc(NCCc3ccncc3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C27H30N6OS/c1-18-15-20(22-10-14-30-26(33-22)29-13-9-19-7-11-28-12-8-19)5-6-21(18)16-31-24(34)23-17-32-25(35-23)27(2,3)4/h5-8,10-12,14-15,17H,9,13,16H2,1-4H3,(H,31,34)(H,29,30,33)
InChIKeyNVPJIEVRAWGHHV-UHFFFAOYSA-N
XLogP5.19
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139794
(2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167673042
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]propan-1-one
CID 157087381
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 149109047
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;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 167627775
tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
CID 167590977
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-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139404
N-[(2,4-dimethylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 55718847
3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
CID 167710846
3-[4-[2-[[1-[(2S)-2-amino-3-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 159540203

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139507) is 2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ccnc(NCCc3ccncc3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NVPJIEVRAWGHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-18-15-20(22-10-14-30-26(33-22)29-13-9-19-7-11-28-12-8-19)5-6-21(18)16-31-24(34)23-17-32-25(35-23)27(2,3)4/h5-8,10-12,14-15,17H,9,13,16H2,1-4H3,(H,31,34)(H,29,30,33).
What are the key properties of 2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 486.65 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).