N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine

C22H26F2N4O3S — CID 59743431

IUPACN-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C22H26F2N4O3S/c1-32(29,30)15-3-14-31-19-5-2-4-18-17(19)9-13-28(18)20-8-12-25-21(27-20)26-16-6-10-22(23,24)11-7-16/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15H2,1H3,(H,25,26,27)
InChIKeyUZENBERTRXFJHA-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.22
Rot. Bonds8

About N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine

N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine (PubChem CID 59743431) has the molecular formula C22H26F2N4O3S and a molecular weight of 464.54 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine
PubChem CID59743431
Molecular FormulaC22H26F2N4O3S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC NameN-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C22H26F2N4O3S/c1-32(29,30)15-3-14-31-19-5-2-4-18-17(19)9-13-28(18)20-8-12-25-21(27-20)26-16-6-10-22(23,24)11-7-16/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15H2,1H3,(H,25,26,27)
InChIKeyUZENBERTRXFJHA-UHFFFAOYSA-N
XLogP4.22
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743368
sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 86659980
(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 58017084
(3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743370
N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 58542188
4-(4-butoxyindol-1-yl)-N-cyclohexylpyrimidin-2-amine
CID 143892911
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-pyrrolidine-2-carboxylate
CID 44546767
N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 59743420
tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 91362323
[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-pyridin-2-ylmethanone
CID 59743456
[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]methanol;ethane
CID 143687462
N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide
CID 59743348

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine (CID 59743431) is N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine is CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(F)(F)CC2)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine?
The InChIKey is UZENBERTRXFJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O3S/c1-32(29,30)15-3-14-31-19-5-2-4-18-17(19)9-13-28(18)20-8-12-25-21(27-20)26-16-6-10-22(23,24)11-7-16/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15H2,1H3,(H,25,26,27).
What are the key properties of N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine?
N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine has a molecular weight of 464.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 59743431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).