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

C17H31Cl2N5O3S — CID 154891310

IUPAC1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride
SMILESCN1CCC(O)(CNc2ncc(S(C)(=O)=O)c(C3CCCNC3)n2)CC1.Cl.Cl
InChIInChI=1S/C17H29N5O3S.2ClH/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);2*1H
InChIKeyDJTLJZDKLXWOHW-UHFFFAOYSA-N
MW456.44 g/mol
LogP1.06
Rot. Bonds5

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

1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride (PubChem CID 154891310) has the molecular formula C17H31Cl2N5O3S and a molecular weight of 456.44 g/mol. Its IUPAC name is 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride
PubChem CID154891310
Molecular FormulaC17H31Cl2N5O3S
Molecular Weight456.44 g/mol
Exact Mass455.15
IUPAC Name1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride
SMILESCN1CCC(O)(CNc2ncc(S(C)(=O)=O)c(C3CCCNC3)n2)CC1.Cl.Cl
InChIInChI=1S/C17H29N5O3S.2ClH/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);2*1H
InChIKeyDJTLJZDKLXWOHW-UHFFFAOYSA-N
XLogP1.06
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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;dihydrochloride?
The IUPAC name of 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride (CID 154891310) is 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride.
What is the SMILES notation for 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride?
The canonical SMILES for 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride is CN1CCC(O)(CNc2ncc(S(C)(=O)=O)c(C3CCCNC3)n2)CC1.Cl.Cl.
What is the InChIKey of 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride?
The InChIKey is DJTLJZDKLXWOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3S.2ClH/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);2*1H.
What are the key properties of 1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride?
1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride has a molecular weight of 456.44 g/mol, XLogP of 1.06, 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;dihydrochloride is sourced from PubChem (CID 154891310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).