N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

C29H26N6O2S — CID 122286938

IUPACN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3)n2)cc1
InChIInChI=1S/C29H26N6O2S/c1-18-17-25(32-21-13-15-24(37-3)16-14-21)35-29(30-18)34-23-11-9-22(10-12-23)33-27(36)26-19(2)31-28(38-26)20-7-5-4-6-8-20/h4-17H,1-3H3,(H,33,36)(H2,30,32,34,35)
InChIKeyVOGZQPORLJPSRS-UHFFFAOYSA-N
MW522.63 g/mol
LogP6.97
Rot. Bonds8

About N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 122286938) has the molecular formula C29H26N6O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID122286938
Molecular FormulaC29H26N6O2S
Molecular Weight522.63 g/mol
Exact Mass522.18
IUPAC NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3)n2)cc1
InChIInChI=1S/C29H26N6O2S/c1-18-17-25(32-21-13-15-24(37-3)16-14-21)35-29(30-18)34-23-11-9-22(10-12-23)33-27(36)26-19(2)31-28(38-26)20-7-5-4-6-8-20/h4-17H,1-3H3,(H,33,36)(H2,30,32,34,35)
InChIKeyVOGZQPORLJPSRS-UHFFFAOYSA-N
XLogP6.97
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-anilino-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334565
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122286994
(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
CID 121032279
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide
CID 121032274
2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 122287097
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 122287009
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide
CID 122286996
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831
N-(2-methoxypyrimidin-5-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 71799752
4-methyl-N-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 162714860

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 122286938) is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3)n2)cc1.
What is the InChIKey of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is VOGZQPORLJPSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-18-17-25(32-21-13-15-24(37-3)16-14-21)35-29(30-18)34-23-11-9-22(10-12-23)33-27(36)26-19(2)31-28(38-26)20-7-5-4-6-8-20/h4-17H,1-3H3,(H,33,36)(H2,30,32,34,35).
What are the key properties of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 6.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 122286938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).