N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C27H28N4O2S — CID 46740944

IUPACN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1cccc(C(Nc2nc(C)cc(C)n2)c2c(NC(=O)c3ccccc3)sc(C)c2C)c1
InChIInChI=1S/C27H28N4O2S/c1-16-14-17(2)29-27(28-16)30-24(21-12-9-13-22(15-21)33-5)23-18(3)19(4)34-26(23)31-25(32)20-10-7-6-8-11-20/h6-15,24H,1-5H3,(H,31,32)(H,28,29,30)
InChIKeyBSSUKNDAARKAEW-UHFFFAOYSA-N
MW472.61 g/mol
LogP6.23
Rot. Bonds7

About N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 46740944) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID46740944
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1cccc(C(Nc2nc(C)cc(C)n2)c2c(NC(=O)c3ccccc3)sc(C)c2C)c1
InChIInChI=1S/C27H28N4O2S/c1-16-14-17(2)29-27(28-16)30-24(21-12-9-13-22(15-21)33-5)23-18(3)19(4)34-26(23)31-25(32)20-10-7-6-8-11-20/h6-15,24H,1-5H3,(H,31,32)(H,28,29,30)
InChIKeyBSSUKNDAARKAEW-UHFFFAOYSA-N
XLogP6.23
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(R)-(3-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 2061229
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 93064872
N-[3-[(R)-(4-methoxyanilino)-phenylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055689
N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 2061123
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide
CID 46740904
N-[3-[(R)-anilino(phenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 40684745
N-[4,5-dimethyl-3-[(R)-[(6-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]thiophen-2-yl]benzamide
CID 93064774
N-[4,5-dimethyl-3-[(S)-[(6-methyl-2-pyridinyl)amino]-thiophen-3-ylmethyl]thiophen-2-yl]benzamide
CID 93064787
N-[3-[(2-methoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740560
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 93064875
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 50749522
N-[3-[(2,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740739

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 46740944) is N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is COc1cccc(C(Nc2nc(C)cc(C)n2)c2c(NC(=O)c3ccccc3)sc(C)c2C)c1.
What is the InChIKey of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is BSSUKNDAARKAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-16-14-17(2)29-27(28-16)30-24(21-12-9-13-22(15-21)33-5)23-18(3)19(4)34-26(23)31-25(32)20-10-7-6-8-11-20/h6-15,24H,1-5H3,(H,31,32)(H,28,29,30).
What are the key properties of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 472.61 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 46740944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).