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

C26H26N4O2S — CID 46740904

IUPACN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide
SMILESCOc1ccc(C(Nc2nc(C)cc(C)n2)c2cc(C)sc2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H26N4O2S/c1-16-14-17(2)28-26(27-16)29-23(19-10-12-21(32-4)13-11-19)22-15-18(3)33-25(22)30-24(31)20-8-6-5-7-9-20/h5-15,23H,1-4H3,(H,30,31)(H,27,28,29)
InChIKeyLFGCQRKEBWNGNO-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.93
Rot. Bonds7

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

N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide (PubChem CID 46740904) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide
PubChem CID46740904
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide
SMILESCOc1ccc(C(Nc2nc(C)cc(C)n2)c2cc(C)sc2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H26N4O2S/c1-16-14-17(2)28-26(27-16)29-23(19-10-12-21(32-4)13-11-19)22-15-18(3)33-25(22)30-24(31)20-8-6-5-7-9-20/h5-15,23H,1-4H3,(H,30,31)(H,27,28,29)
InChIKeyLFGCQRKEBWNGNO-UHFFFAOYSA-N
XLogP5.93
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 93064875
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]benzamide
CID 93064821
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide
CID 93064873
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740944
N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93480287
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93480288
N-[3-[(S)-(3-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]benzamide
CID 93064717
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 46740938
N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93480319
N-[3-[(R)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]benzamide
CID 93064721
2-[(4-methoxybenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 760013
N-[5-methyl-3-[(R)-(pyridin-2-ylamino)-thiophen-3-ylmethyl]thiophen-2-yl]benzamide
CID 93064735

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide (CID 46740904) is N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide is COc1ccc(C(Nc2nc(C)cc(C)n2)c2cc(C)sc2NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide?
The InChIKey is LFGCQRKEBWNGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-16-14-17(2)28-26(27-16)29-23(19-10-12-21(32-4)13-11-19)22-15-18(3)33-25(22)30-24(31)20-8-6-5-7-9-20/h5-15,23H,1-4H3,(H,30,31)(H,27,28,29).
What are the key properties of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide?
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide has a molecular weight of 458.59 g/mol, XLogP of 5.93, 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]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide is sourced from PubChem (CID 46740904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).