N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride

C17H25Cl2N5O2S — CID 154886969

IUPACN-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride
SMILESCc1ccnc(CNc2ncc(S(C)(=O)=O)c(C3CCCNC3)n2)c1.Cl.Cl
InChIInChI=1S/C17H23N5O2S.2ClH/c1-12-5-7-19-14(8-12)10-20-17-21-11-15(25(2,23)24)16(22-17)13-4-3-6-18-9-13;;/h5,7-8,11,13,18H,3-4,6,9-10H2,1-2H3,(H,20,21,22);2*1H
InChIKeyGQQRGRAANDCMSE-UHFFFAOYSA-N
MW434.39 g/mol
LogP2.51
Rot. Bonds5

About N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride

N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride (PubChem CID 154886969) has the molecular formula C17H25Cl2N5O2S and a molecular weight of 434.39 g/mol. Its IUPAC name is N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride
PubChem CID154886969
Molecular FormulaC17H25Cl2N5O2S
Molecular Weight434.39 g/mol
Exact Mass433.11
IUPAC NameN-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride
SMILESCc1ccnc(CNc2ncc(S(C)(=O)=O)c(C3CCCNC3)n2)c1.Cl.Cl
InChIInChI=1S/C17H23N5O2S.2ClH/c1-12-5-7-19-14(8-12)10-20-17-21-11-15(25(2,23)24)16(22-17)13-4-3-6-18-9-13;;/h5,7-8,11,13,18H,3-4,6,9-10H2,1-2H3,(H,20,21,22);2*1H
InChIKeyGQQRGRAANDCMSE-UHFFFAOYSA-N
XLogP2.51
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-methylsulfonyl-4-[(3R)-piperidin-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 95870418
N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 95894728
N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897235
N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95862886
N-cyclobutyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70759893
5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride
CID 154884571
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
5-methylsulfonyl-4-[(3R)-piperidin-3-yl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine
CID 95874828
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-piperidin-1-ylethyl)pyrimidin-2-amine
CID 95893655
N-[(3-ethylimidazol-4-yl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70712491

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride?
The IUPAC name of N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride (CID 154886969) is N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride?
The canonical SMILES for N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride is Cc1ccnc(CNc2ncc(S(C)(=O)=O)c(C3CCCNC3)n2)c1.Cl.Cl.
What is the InChIKey of N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride?
The InChIKey is GQQRGRAANDCMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S.2ClH/c1-12-5-7-19-14(8-12)10-20-17-21-11-15(25(2,23)24)16(22-17)13-4-3-6-18-9-13;;/h5,7-8,11,13,18H,3-4,6,9-10H2,1-2H3,(H,20,21,22);2*1H.
What are the key properties of N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride?
N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride has a molecular weight of 434.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 154886969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).