(4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

C32H44N6O4S — CID 50943932

IUPAC(4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
SMILESCCOC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)CC1
InChIInChI=1S/C32H44N6O4S/c1-3-42-25-12-18-37(19-13-25)31(39)23-7-9-24(10-8-23)34-32-33-17-11-30(35-32)38-22-16-27-28(5-4-6-29(27)38)36-20-14-26(15-21-36)43(2,40)41/h4-6,11,16-17,22-26H,3,7-10,12-15,18-21H2,1-2H3,(H,33,34,35)
InChIKeyOCEWLTVETFYWSK-UHFFFAOYSA-N
MW608.81 g/mol
LogP4.43
Rot. Bonds8

About (4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

(4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 50943932) has the molecular formula C32H44N6O4S and a molecular weight of 608.81 g/mol. Its IUPAC name is (4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

Compound Name(4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
PubChem CID50943932
Molecular FormulaC32H44N6O4S
Molecular Weight608.81 g/mol
Exact Mass608.31
IUPAC Name(4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
SMILESCCOC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)CC1
InChIInChI=1S/C32H44N6O4S/c1-3-42-25-12-18-37(19-13-25)31(39)23-7-9-24(10-8-23)34-32-33-17-11-30(35-32)38-22-16-27-28(5-4-6-29(27)38)36-20-14-26(15-21-36)43(2,40)41/h4-6,11,16-17,22-26H,3,7-10,12-15,18-21H2,1-2H3,(H,33,34,35)
InChIKeyOCEWLTVETFYWSK-UHFFFAOYSA-N
XLogP4.43
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.81
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone 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 (4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of (4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 50943932) is (4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for (4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for (4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is CCOC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)CC1.
What is the InChIKey of (4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The InChIKey is OCEWLTVETFYWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O4S/c1-3-42-25-12-18-37(19-13-25)31(39)23-7-9-24(10-8-23)34-32-33-17-11-30(35-32)38-22-16-27-28(5-4-6-29(27)38)36-20-14-26(15-21-36)43(2,40)41/h4-6,11,16-17,22-26H,3,7-10,12-15,18-21H2,1-2H3,(H,33,34,35).
What are the key properties of (4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
(4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 608.81 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxypiperidin-1-yl)-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 50943932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).