1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol

C17H29N5O3S — CID 70779319

IUPAC1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol
SMILESCN1CCC(O)(CNc2ncc(S(C)(=O)=O)c(C3CCCNC3)n2)CC1
InChIInChI=1S/C17H29N5O3S/c1-22-8-5-17(23,6-9-22)12-20-16-19-11-14(26(2,24)25)15(21-16)13-4-3-7-18-10-13/h11,13,18,23H,3-10,12H2,1-2H3,(H,19,20,21)
InChIKeyCADFCNWXXOXGPG-UHFFFAOYSA-N
MW383.52 g/mol
LogP0.22
Rot. Bonds5

About 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol

1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol (PubChem CID 70779319) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol
PubChem CID70779319
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC Name1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol
SMILESCN1CCC(O)(CNc2ncc(S(C)(=O)=O)c(C3CCCNC3)n2)CC1
InChIInChI=1S/C17H29N5O3S/c1-22-8-5-17(23,6-9-22)12-20-16-19-11-14(26(2,24)25)15(21-16)13-4-3-7-18-10-13/h11,13,18,23H,3-10,12H2,1-2H3,(H,19,20,21)
InChIKeyCADFCNWXXOXGPG-UHFFFAOYSA-N
XLogP0.22
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol with MolForge

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Related Compounds

1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride
CID 154891310
5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride
CID 154884571
5-methylsulfonyl-4-[(3R)-piperidin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
CID 95893655
N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897235
3-[2-[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]ethyl]-1,3-oxazolidin-2-one
CID 70735139
N-cyclobutyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70759893
5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine
CID 70716018
5-methylsulfonyl-4-[(3R)-piperidin-3-yl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine
CID 95874828
N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 95894728
2-(4-methylpiperazin-1-yl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine
CID 95543227
2-(4-methylpiperazin-1-yl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine
CID 95543228
N-cycloheptyl-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897104

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol?
The IUPAC name of 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol (CID 70779319) is 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol.
What is the SMILES notation for 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol?
The canonical SMILES for 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol is CN1CCC(O)(CNc2ncc(S(C)(=O)=O)c(C3CCCNC3)n2)CC1.
What is the InChIKey of 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol?
The InChIKey is CADFCNWXXOXGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3S/c1-22-8-5-17(23,6-9-22)12-20-16-19-11-14(26(2,24)25)15(21-16)13-4-3-7-18-10-13/h11,13,18,23H,3-10,12H2,1-2H3,(H,19,20,21).
What are the key properties of 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol?
1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol has a molecular weight of 383.52 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol is sourced from PubChem (CID 70779319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).