N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C17H20F2N4O2S — CID 95862886

IUPACN-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1cnc(NCc2ccc(F)c(F)c2)nc1[C@H]1CCCNC1
InChIInChI=1S/C17H20F2N4O2S/c1-26(24,25)15-10-22-17(23-16(15)12-3-2-6-20-9-12)21-8-11-4-5-13(18)14(19)7-11/h4-5,7,10,12,20H,2-3,6,8-9H2,1H3,(H,21,22,23)/t12-/m0/s1
InChIKeyOLFDMGHZEUULQV-LBPRGKRZSA-N
MW382.44 g/mol
LogP2.24
Rot. Bonds5

About N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine

N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 95862886) has the molecular formula C17H20F2N4O2S and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID95862886
Molecular FormulaC17H20F2N4O2S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC NameN-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1cnc(NCc2ccc(F)c(F)c2)nc1[C@H]1CCCNC1
InChIInChI=1S/C17H20F2N4O2S/c1-26(24,25)15-10-22-17(23-16(15)12-3-2-6-20-9-12)21-8-11-4-5-13(18)14(19)7-11/h4-5,7,10,12,20H,2-3,6,8-9H2,1H3,(H,21,22,23)/t12-/m0/s1
InChIKeyOLFDMGHZEUULQV-LBPRGKRZSA-N
XLogP2.24
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 95894728
5-methylsulfonyl-4-[(3R)-piperidin-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 95870418
N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897235
N-cyclobutyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70759893
N-[(4-methyl-2-pyridinyl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine;dihydrochloride
CID 154886969
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-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-ethylimidazol-4-yl)methyl]-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70712491
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 95862886) is N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine is CS(=O)(=O)c1cnc(NCc2ccc(F)c(F)c2)nc1[C@H]1CCCNC1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is OLFDMGHZEUULQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20F2N4O2S/c1-26(24,25)15-10-22-17(23-16(15)12-3-2-6-20-9-12)21-8-11-4-5-13(18)14(19)7-11/h4-5,7,10,12,20H,2-3,6,8-9H2,1H3,(H,21,22,23)/t12-/m0/s1.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 382.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 95862886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).