[4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone

C28H37N5O4S — CID 123753036

IUPAC[4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)CCCOc1cccc2c1ccn2N(c1ncccn1)C1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C28H37N5O4S/c1-38(35,36)21-7-20-37-26-9-5-8-25-24(26)14-19-32(25)33(28-29-15-6-16-30-28)23-12-10-22(11-13-23)27(34)31-17-3-2-4-18-31/h5-6,8-9,14-16,19,22-23H,2-4,7,10-13,17-18,20-21H2,1H3
InChIKeyLPNSANLCLLMHOH-UHFFFAOYSA-N
MW539.70 g/mol
LogP4.09
Rot. Bonds9

About [4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone

[4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone (PubChem CID 123753036) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is [4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone
PubChem CID123753036
Molecular FormulaC28H37N5O4S
Molecular Weight539.70 g/mol
Exact Mass539.26
IUPAC Name[4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)CCCOc1cccc2c1ccn2N(c1ncccn1)C1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C28H37N5O4S/c1-38(35,36)21-7-20-37-26-9-5-8-25-24(26)14-19-32(25)33(28-29-15-6-16-30-28)23-12-10-22(11-13-23)27(34)31-17-3-2-4-18-31/h5-6,8-9,14-16,19,22-23H,2-4,7,10-13,17-18,20-21H2,1H3
InChIKeyLPNSANLCLLMHOH-UHFFFAOYSA-N
XLogP4.09
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 58017084
(4,4-difluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743368
(3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743370
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-pyrrolidine-2-carboxylate
CID 44546767
sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 86659980
1-(3-methylsulfonylpropyl)-4-propoxyindole
CID 83173638
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743383
3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 55595949
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-naphthalen-1-yloxyethanone
CID 112823841
[4-(1-methylindol-4-yl)oxypiperidin-1-yl]-(oxan-4-yl)methanone
CID 126951816
N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114319785
cyclohexyl-[4-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methanone
CID 53037979

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone (CID 123753036) is [4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone is CS(=O)(=O)CCCOc1cccc2c1ccn2N(c1ncccn1)C1CCC(C(=O)N2CCCCC2)CC1.
What is the InChIKey of [4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone?
The InChIKey is LPNSANLCLLMHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-38(35,36)21-7-20-37-26-9-5-8-25-24(26)14-19-32(25)33(28-29-15-6-16-30-28)23-12-10-22(11-13-23)27(34)31-17-3-2-4-18-31/h5-6,8-9,14-16,19,22-23H,2-4,7,10-13,17-18,20-21H2,1H3.
What are the key properties of [4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone?
[4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone has a molecular weight of 539.70 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-methylsulfonylpropoxy)indol-1-yl]-pyrimidin-2-ylamino]cyclohexyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 123753036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).