1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole

C26H37N7O4S2 — CID 50943278

IUPAC1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole
SMILESCN(C)S(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C26H37N7O4S2/c1-31(2)39(36,37)30-20-9-7-19(8-10-20)28-26-27-15-11-25(29-26)33-18-14-22-23(5-4-6-24(22)33)32-16-12-21(13-17-32)38(3,34)35/h4-6,11,14-15,18-21,30H,7-10,12-13,16-17H2,1-3H3,(H,27,28,29)
InChIKeyXTEAWRJATFUZSV-UHFFFAOYSA-N
MW575.76 g/mol
LogP2.55
Rot. Bonds8

About 1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole

1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole (PubChem CID 50943278) has the molecular formula C26H37N7O4S2 and a molecular weight of 575.76 g/mol. Its IUPAC name is 1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole.

Molecular Properties

Compound Name1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole
PubChem CID50943278
Molecular FormulaC26H37N7O4S2
Molecular Weight575.76 g/mol
Exact Mass575.23
IUPAC Name1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole
SMILESCN(C)S(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C26H37N7O4S2/c1-31(2)39(36,37)30-20-9-7-19(8-10-20)28-26-27-15-11-25(29-26)33-18-14-22-23(5-4-6-24(22)33)32-16-12-21(13-17-32)38(3,34)35/h4-6,11,14-15,18-21,30H,7-10,12-13,16-17H2,1-3H3,(H,27,28,29)
InChIKeyXTEAWRJATFUZSV-UHFFFAOYSA-N
XLogP2.55
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.76
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole?
The IUPAC name of 1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole (CID 50943278) is 1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole.
What is the SMILES notation for 1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole?
The canonical SMILES for 1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole is CN(C)S(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1.
What is the InChIKey of 1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole?
The InChIKey is XTEAWRJATFUZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O4S2/c1-31(2)39(36,37)30-20-9-7-19(8-10-20)28-26-27-15-11-25(29-26)33-18-14-22-23(5-4-6-24(22)33)32-16-12-21(13-17-32)38(3,34)35/h4-6,11,14-15,18-21,30H,7-10,12-13,16-17H2,1-3H3,(H,27,28,29).
What are the key properties of 1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole?
1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole has a molecular weight of 575.76 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole is sourced from PubChem (CID 50943278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).