N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide

C26H26N4OS — CID 93064873

IUPACN-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@H](Nc2nc(C)cc(C)n2)c2ccccc2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C26H26N4OS/c1-4-21-16-22(25(32-21)30-24(31)20-13-9-6-10-14-20)23(19-11-7-5-8-12-19)29-26-27-17(2)15-18(3)28-26/h5-16,23H,4H2,1-3H3,(H,30,31)(H,27,28,29)/t23-/m1/s1
InChIKeyNAKWSLWQHBFXBV-HSZRJFAPSA-N
MW442.59 g/mol
LogP6.17
Rot. Bonds7

About N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide

N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide (PubChem CID 93064873) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide
PubChem CID93064873
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC NameN-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@H](Nc2nc(C)cc(C)n2)c2ccccc2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C26H26N4OS/c1-4-21-16-22(25(32-21)30-24(31)20-13-9-6-10-14-20)23(19-11-7-5-8-12-19)29-26-27-17(2)15-18(3)28-26/h5-16,23H,4H2,1-3H3,(H,30,31)(H,27,28,29)/t23-/m1/s1
InChIKeyNAKWSLWQHBFXBV-HSZRJFAPSA-N
XLogP6.17
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[5-ethyl-3-[(R)-[(6-methyl-2-pyridinyl)amino]-thiophen-3-ylmethyl]thiophen-2-yl]benzamide
CID 93064801
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide
CID 46740904
N-[3-[(R)-(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]benzamide
CID 93064814
N-[5-ethyl-3-[(R)-[(6-methyl-2-pyridinyl)amino]-thiophen-2-ylmethyl]thiophen-2-yl]benzamide
CID 93479922
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]benzamide
CID 93064821
N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 93480648
N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide
CID 93064791
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 93064872
N-[5-ethyl-3-[(R)-(4-methylphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]furan-2-carboxamide
CID 93480205
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740944
N-[5-ethyl-3-[(R)-[(6-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]thiophen-2-yl]furan-2-carboxamide
CID 93480199

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide (CID 93064873) is N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide is CCc1cc([C@H](Nc2nc(C)cc(C)n2)c2ccccc2)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide?
The InChIKey is NAKWSLWQHBFXBV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-4-21-16-22(25(32-21)30-24(31)20-13-9-6-10-14-20)23(19-11-7-5-8-12-19)29-26-27-17(2)15-18(3)28-26/h5-16,23H,4H2,1-3H3,(H,30,31)(H,27,28,29)/t23-/m1/s1.
What are the key properties of N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide?
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide has a molecular weight of 442.59 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide is sourced from PubChem (CID 93064873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).