5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride

C16H29Cl2N5O2S — CID 154884571

IUPAC5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride
SMILESCS(=O)(=O)c1cnc(NCCN2CCCC2)nc1C1CCCNC1.Cl.Cl
InChIInChI=1S/C16H27N5O2S.2ClH/c1-24(22,23)14-12-19-16(18-7-10-21-8-2-3-9-21)20-15(14)13-5-4-6-17-11-13;;/h12-13,17H,2-11H2,1H3,(H,18,19,20);2*1H
InChIKeyDNHXVMLVERBMDJ-UHFFFAOYSA-N
MW426.41 g/mol
LogP1.70
Rot. Bonds6

About 5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride

5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride (PubChem CID 154884571) has the molecular formula C16H29Cl2N5O2S and a molecular weight of 426.41 g/mol. Its IUPAC name is 5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride
PubChem CID154884571
Molecular FormulaC16H29Cl2N5O2S
Molecular Weight426.41 g/mol
Exact Mass425.14
IUPAC Name5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride
SMILESCS(=O)(=O)c1cnc(NCCN2CCCC2)nc1C1CCCNC1.Cl.Cl
InChIInChI=1S/C16H27N5O2S.2ClH/c1-24(22,23)14-12-19-16(18-7-10-21-8-2-3-9-21)20-15(14)13-5-4-6-17-11-13;;/h12-13,17H,2-11H2,1H3,(H,18,19,20);2*1H
InChIKeyDNHXVMLVERBMDJ-UHFFFAOYSA-N
XLogP1.70
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-methylsulfonyl-4-[(3R)-piperidin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
CID 95893655
3-[2-[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]ethyl]-1,3-oxazolidin-2-one
CID 70735139
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-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897235
5-methylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-piperidin-3-ylpyrimidin-2-amine
CID 70753406
1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol;dihydrochloride
CID 154891310
1-methyl-4-[[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]methyl]piperidin-4-ol
CID 70779319
N-cyclobutyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70759893
N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 95894728
N-cycloheptyl-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897104
5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
CID 70736895

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride?
The IUPAC name of 5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride (CID 154884571) is 5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for 5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride?
The canonical SMILES for 5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride is CS(=O)(=O)c1cnc(NCCN2CCCC2)nc1C1CCCNC1.Cl.Cl.
What is the InChIKey of 5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride?
The InChIKey is DNHXVMLVERBMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S.2ClH/c1-24(22,23)14-12-19-16(18-7-10-21-8-2-3-9-21)20-15(14)13-5-4-6-17-11-13;;/h12-13,17H,2-11H2,1H3,(H,18,19,20);2*1H.
What are the key properties of 5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride?
5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride has a molecular weight of 426.41 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 154884571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).