6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide

C16H19ClN6O2S — CID 176590819

IUPAC6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(-c2cc([C@@H]3CNCCN3S(C)=O)cc(Cl)n2)ncn1
InChIInChI=1S/C16H19ClN6O2S/c1-18-16(24)13-7-11(20-9-21-13)12-5-10(6-15(17)22-12)14-8-19-3-4-23(14)26(2)25/h5-7,9,14,19H,3-4,8H2,1-2H3,(H,18,24)/t14-,26?/m0/s1
InChIKeyZUELIBUDJGTSEM-BAHZEXJQSA-N
MW394.89 g/mol
LogP0.79
Rot. Bonds4

About 6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide

6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide (PubChem CID 176590819) has the molecular formula C16H19ClN6O2S and a molecular weight of 394.89 g/mol. Its IUPAC name is 6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
PubChem CID176590819
Molecular FormulaC16H19ClN6O2S
Molecular Weight394.89 g/mol
Exact Mass394.10
IUPAC Name6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(-c2cc([C@@H]3CNCCN3S(C)=O)cc(Cl)n2)ncn1
InChIInChI=1S/C16H19ClN6O2S/c1-18-16(24)13-7-11(20-9-21-13)12-5-10(6-15(17)22-12)14-8-19-3-4-23(14)26(2)25/h5-7,9,14,19H,3-4,8H2,1-2H3,(H,18,24)/t14-,26?/m0/s1
InChIKeyZUELIBUDJGTSEM-BAHZEXJQSA-N
XLogP0.79
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.89
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-[6-chloro-4-[6-[(dimethylamino)methyl]morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590562
6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590772
tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate
CID 176590804
6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590800
6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590943
tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
CID 176676962
6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590916
N-methyl-5-[(2R)-2-methylpiperazin-1-yl]pyridine-2-carboxamide
CID 166021939
N-methyl-5-[(2R)-2-methylpiperazin-1-yl]pyridine-2-carboxamide;hydrochloride
CID 170561549
5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-N-methylpyridine-2-carboxamide;hydrochloride
CID 120741592
N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
CID 171471349
N,6-dimethyl-2-piperazin-1-ylpyrimidine-4-carboxamide
CID 82044208

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide (CID 176590819) is 6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide is CNC(=O)c1cc(-c2cc([C@@H]3CNCCN3S(C)=O)cc(Cl)n2)ncn1.
What is the InChIKey of 6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is ZUELIBUDJGTSEM-BAHZEXJQSA-N. The full InChI is InChI=1S/C16H19ClN6O2S/c1-18-16(24)13-7-11(20-9-21-13)12-5-10(6-15(17)22-12)14-8-19-3-4-23(14)26(2)25/h5-7,9,14,19H,3-4,8H2,1-2H3,(H,18,24)/t14-,26?/m0/s1.
What are the key properties of 6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 394.89 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 176590819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).