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

C27H28N4O2S — CID 93064875

IUPACN-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@H](Nc2nc(C)cc(C)n2)c2ccc(OC)cc2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C27H28N4O2S/c1-5-22-16-23(26(34-22)31-25(32)20-9-7-6-8-10-20)24(19-11-13-21(33-4)14-12-19)30-27-28-17(2)15-18(3)29-27/h6-16,24H,5H2,1-4H3,(H,31,32)(H,28,29,30)/t24-/m1/s1
InChIKeyQBPIVOBAXYMGRR-XMMPIXPASA-N
MW472.61 g/mol
LogP6.18
Rot. Bonds8

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

N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide (PubChem CID 93064875) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide
PubChem CID93064875
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@H](Nc2nc(C)cc(C)n2)c2ccc(OC)cc2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C27H28N4O2S/c1-5-22-16-23(26(34-22)31-25(32)20-9-7-6-8-10-20)24(19-11-13-21(33-4)14-12-19)30-27-28-17(2)15-18(3)29-27/h6-16,24H,5H2,1-4H3,(H,31,32)(H,28,29,30)/t24-/m1/s1
InChIKeyQBPIVOBAXYMGRR-XMMPIXPASA-N
XLogP6.18
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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]-(4-methoxyphenyl)methyl]-5-methylthiophen-2-yl]benzamide
CID 46740904
N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 93480648
N-[5-ethyl-3-[(4-methoxyphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]benzamide
CID 3542310
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]-(3-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 46740944
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-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-4-methoxybenzamide
CID 2814381
N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide
CID 2062540
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-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide
CID 93479915

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide (CID 93064875) is N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide is CCc1cc([C@H](Nc2nc(C)cc(C)n2)c2ccc(OC)cc2)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide?
The InChIKey is QBPIVOBAXYMGRR-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-5-22-16-23(26(34-22)31-25(32)20-9-7-6-8-10-20)24(19-11-13-21(33-4)14-12-19)30-27-28-17(2)15-18(3)29-27/h6-16,24H,5H2,1-4H3,(H,31,32)(H,28,29,30)/t24-/m1/s1.
What are the key properties of N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide?
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide has a molecular weight of 472.61 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-(4-methoxyphenyl)methyl]-5-ethylthiophen-2-yl]benzamide is sourced from PubChem (CID 93064875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).