3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile

C16H21N7O2S — CID 158896200

IUPAC3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile
SMILESCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1ncn(C)c1C#N
InChIInChI=1S/C16H21N7O2S/c1-11-9-18-16(20-12-4-6-23(7-5-12)26(3,24)25)21-14(11)15-13(8-17)22(2)10-19-15/h9-10,12H,4-7H2,1-3H3,(H,18,20,21)
InChIKeyJEWAPEYUIWEIKF-UHFFFAOYSA-N
MW375.46 g/mol
LogP0.89
Rot. Bonds4

About 3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile

3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile (PubChem CID 158896200) has the molecular formula C16H21N7O2S and a molecular weight of 375.46 g/mol. Its IUPAC name is 3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile
PubChem CID158896200
Molecular FormulaC16H21N7O2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Name3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile
SMILESCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1ncn(C)c1C#N
InChIInChI=1S/C16H21N7O2S/c1-11-9-18-16(20-12-4-6-23(7-5-12)26(3,24)25)21-14(11)15-13(8-17)22(2)10-19-15/h9-10,12H,4-7H2,1-3H3,(H,18,20,21)
InChIKeyJEWAPEYUIWEIKF-UHFFFAOYSA-N
XLogP0.89
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 160795123
4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193068
4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 158352710
[5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
CID 167193072
N-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 175728686
N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310
8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155459013
[6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol
CID 159540142
4-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193069
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 164925501
4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193062

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile (CID 158896200) is 3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile is Cc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1ncn(C)c1C#N.
What is the InChIKey of 3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile?
The InChIKey is JEWAPEYUIWEIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2S/c1-11-9-18-16(20-12-4-6-23(7-5-12)26(3,24)25)21-14(11)15-13(8-17)22(2)10-19-15/h9-10,12H,4-7H2,1-3H3,(H,18,20,21).
What are the key properties of 3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile?
3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile has a molecular weight of 375.46 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile is sourced from PubChem (CID 158896200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).