methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine

C45H54N12O9S2 — CID 159827427

IUPACmethane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine
SMILESC.COc1ccc(-c2cnc(Nc3ccc(C(=O)N4CCN(S(C)(=O)=O)CC4)nc3)nc2)cc1.COc1ccc(-c2cnc(Nc3ccc(C(=O)O)nc3)nc2)cc1.CS(=O)(=O)N1CCNCC1
InChIInChI=1S/C22H24N6O4S.C17H14N4O3.C5H12N2O2S.CH4/c1-32-19-6-3-16(4-7-19)17-13-24-22(25-14-17)26-18-5-8-20(23-15-18)21(29)27-9-11-28(12-10-27)33(2,30)31;1-24-14-5-2-11(3-6-14)12-8-19-17(20-9-12)21-13-4-7-15(16(22)23)18-10-13;1-10(8,9)7-4-2-6-3-5-7;/h3-8,13-15H,9-12H2,1-2H3,(H,24,25,26);2-10H,1H3,(H,22,23)(H,19,20,21);6H,2-5H2,1H3;1H4
InChIKeyNNAFDAQTUOJOEF-UHFFFAOYSA-N
MW971.14 g/mol
LogP4.48
Rot. Bonds12

About methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine

methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine (PubChem CID 159827427) has the molecular formula C45H54N12O9S2 and a molecular weight of 971.14 g/mol. Its IUPAC name is methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine.

Molecular Properties

Compound Namemethane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine
PubChem CID159827427
Molecular FormulaC45H54N12O9S2
Molecular Weight971.14 g/mol
Exact Mass970.36
IUPAC Namemethane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine
SMILESC.COc1ccc(-c2cnc(Nc3ccc(C(=O)N4CCN(S(C)(=O)=O)CC4)nc3)nc2)cc1.COc1ccc(-c2cnc(Nc3ccc(C(=O)O)nc3)nc2)cc1.CS(=O)(=O)N1CCNCC1
InChIInChI=1S/C22H24N6O4S.C17H14N4O3.C5H12N2O2S.CH4/c1-32-19-6-3-16(4-7-19)17-13-24-22(25-14-17)26-18-5-8-20(23-15-18)21(29)27-9-11-28(12-10-27)33(2,30)31;1-24-14-5-2-11(3-6-14)12-8-19-17(20-9-12)21-13-4-7-15(16(22)23)18-10-13;1-10(8,9)7-4-2-6-3-5-7;/h3-8,13-15H,9-12H2,1-2H3,(H,24,25,26);2-10H,1H3,(H,22,23)(H,19,20,21);6H,2-5H2,1H3;1H4
InChIKeyNNAFDAQTUOJOEF-UHFFFAOYSA-N
XLogP4.48
TPSA264.26 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.14
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine?
The IUPAC name of methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine (CID 159827427) is methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine.
What is the SMILES notation for methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine?
The canonical SMILES for methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine is C.COc1ccc(-c2cnc(Nc3ccc(C(=O)N4CCN(S(C)(=O)=O)CC4)nc3)nc2)cc1.COc1ccc(-c2cnc(Nc3ccc(C(=O)O)nc3)nc2)cc1.CS(=O)(=O)N1CCNCC1.
What is the InChIKey of methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine?
The InChIKey is NNAFDAQTUOJOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S.C17H14N4O3.C5H12N2O2S.CH4/c1-32-19-6-3-16(4-7-19)17-13-24-22(25-14-17)26-18-5-8-20(23-15-18)21(29)27-9-11-28(12-10-27)33(2,30)31;1-24-14-5-2-11(3-6-14)12-8-19-17(20-9-12)21-13-4-7-15(16(22)23)18-10-13;1-10(8,9)7-4-2-6-3-5-7;/h3-8,13-15H,9-12H2,1-2H3,(H,24,25,26);2-10H,1H3,(H,22,23)(H,19,20,21);6H,2-5H2,1H3;1H4.
What are the key properties of methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine?
methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine has a molecular weight of 971.14 g/mol, XLogP of 4.48, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine is sourced from PubChem (CID 159827427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).