4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide

C27H22N6OS — CID 108748751

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
SMILESCc1cc(C)nc(Nc2ccc(C(=O)Nc3cccc(-c4csc(-c5ccncc5)n4)c3)cc2)n1
InChIInChI=1S/C27H22N6OS/c1-17-14-18(2)30-27(29-17)32-22-8-6-19(7-9-22)25(34)31-23-5-3-4-21(15-23)24-16-35-26(33-24)20-10-12-28-13-11-20/h3-16H,1-2H3,(H,31,34)(H,29,30,32)
InChIKeyYOPHGPBCCCALPB-UHFFFAOYSA-N
MW478.58 g/mol
LogP6.27
Rot. Bonds6

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide (PubChem CID 108748751) has the molecular formula C27H22N6OS and a molecular weight of 478.58 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
PubChem CID108748751
Molecular FormulaC27H22N6OS
Molecular Weight478.58 g/mol
Exact Mass478.16
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
SMILESCc1cc(C)nc(Nc2ccc(C(=O)Nc3cccc(-c4csc(-c5ccncc5)n4)c3)cc2)n1
InChIInChI=1S/C27H22N6OS/c1-17-14-18(2)30-27(29-17)32-22-8-6-19(7-9-22)25(34)31-23-5-3-4-21(15-23)24-16-35-26(33-24)20-10-12-28-13-11-20/h3-16H,1-2H3,(H,31,34)(H,29,30,32)
InChIKeyYOPHGPBCCCALPB-UHFFFAOYSA-N
XLogP6.27
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 108748089
2,3-dimethyl-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]quinoxaline-6-carboxamide
CID 108770555
3,4,5-triethoxy-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108770590
2,6-dimethoxy-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108770580
N-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 31263128
2-methyl-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]propanamide
CID 108748693
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 766934
N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]naphthalene-1-carboxamide
CID 108770678
N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108748438
4,6-dimethyl-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-2-amine
CID 108779753
4-phenyl-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108770359
4-bromo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108748532

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide (CID 108748751) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide is Cc1cc(C)nc(Nc2ccc(C(=O)Nc3cccc(-c4csc(-c5ccncc5)n4)c3)cc2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide?
The InChIKey is YOPHGPBCCCALPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6OS/c1-17-14-18(2)30-27(29-17)32-22-8-6-19(7-9-22)25(34)31-23-5-3-4-21(15-23)24-16-35-26(33-24)20-10-12-28-13-11-20/h3-16H,1-2H3,(H,31,34)(H,29,30,32).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide has a molecular weight of 478.58 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide is sourced from PubChem (CID 108748751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).