2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide

C23H29N5OS — CID 141223779

IUPAC2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCc1nc(NC2CCC(NC(=O)Cc3csc4ccccc34)CC2)cc(N(C)C)n1
InChIInChI=1S/C23H29N5OS/c1-15-24-21(13-22(25-15)28(2)3)26-17-8-10-18(11-9-17)27-23(29)12-16-14-30-20-7-5-4-6-19(16)20/h4-7,13-14,17-18H,8-12H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyZAOUCLRQARISEJ-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.15
Rot. Bonds6

About 2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide

2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 141223779) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide
PubChem CID141223779
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCc1nc(NC2CCC(NC(=O)Cc3csc4ccccc34)CC2)cc(N(C)C)n1
InChIInChI=1S/C23H29N5OS/c1-15-24-21(13-22(25-15)28(2)3)26-17-8-10-18(11-9-17)27-23(29)12-16-14-30-20-7-5-4-6-19(16)20/h4-7,13-14,17-18H,8-12H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyZAOUCLRQARISEJ-UHFFFAOYSA-N
XLogP4.15
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 68977621
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-carboxamide
CID 141223776
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-5-thiophen-2-ylpentanamide
CID 141223800
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide
CID 141223961
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 141223813
1-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3-(2-ethoxyphenyl)urea
CID 11654518
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3-ethoxybenzamide
CID 11574826
4-N,4-N,2-trimethyl-6-N-[4-(2-phenylethylamino)cyclohexyl]pyrimidine-4,6-diamine
CID 91320744
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 141223984
1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea
CID 68979415
5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide
CID 158373872
6-N-[4-[(4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine
CID 141223810

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide (CID 141223779) is 2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide is Cc1nc(NC2CCC(NC(=O)Cc3csc4ccccc34)CC2)cc(N(C)C)n1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide?
The InChIKey is ZAOUCLRQARISEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-15-24-21(13-22(25-15)28(2)3)26-17-8-10-18(11-9-17)27-23(29)12-16-14-30-20-7-5-4-6-19(16)20/h4-7,13-14,17-18H,8-12H2,1-3H3,(H,27,29)(H,24,25,26).
What are the key properties of 2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide?
2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 423.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 141223779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).