2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol

C37H54Cl2N8O6S2 — CID 161022825

IUPAC2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol
SMILESC.C.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cnc(N)nc3)CC2)cc1.CC(C)(O)c1ccc(N2CCNCC2)cc1.O=S(=O)(Cl)c1ccc(Cl)nc1
InChIInChI=1S/C17H23N5O3S.C13H20N2O.C5H3Cl2NO2S.2CH4/c1-17(2,23)13-3-5-14(6-4-13)21-7-9-22(10-8-21)26(24,25)15-11-19-16(18)20-12-15;1-13(2,16)11-3-5-12(6-4-11)15-9-7-14-8-10-15;6-5-2-1-4(3-8-5)11(7,9)10;;/h3-6,11-12,23H,7-10H2,1-2H3,(H2,18,19,20);3-6,14,16H,7-10H2,1-2H3;1-3H;2*1H4
InChIKeyTYPFQJWWIYVGGY-UHFFFAOYSA-N
MW841.93 g/mol
LogP5.06
Rot. Bonds7

About 2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol

2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol (PubChem CID 161022825) has the molecular formula C37H54Cl2N8O6S2 and a molecular weight of 841.93 g/mol. Its IUPAC name is 2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol.

Molecular Properties

Compound Name2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol
PubChem CID161022825
Molecular FormulaC37H54Cl2N8O6S2
Molecular Weight841.93 g/mol
Exact Mass840.30
IUPAC Name2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol
SMILESC.C.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cnc(N)nc3)CC2)cc1.CC(C)(O)c1ccc(N2CCNCC2)cc1.O=S(=O)(Cl)c1ccc(Cl)nc1
InChIInChI=1S/C17H23N5O3S.C13H20N2O.C5H3Cl2NO2S.2CH4/c1-17(2,23)13-3-5-14(6-4-13)21-7-9-22(10-8-21)26(24,25)15-11-19-16(18)20-12-15;1-13(2,16)11-3-5-12(6-4-11)15-9-7-14-8-10-15;6-5-2-1-4(3-8-5)11(7,9)10;;/h3-6,11-12,23H,7-10H2,1-2H3,(H2,18,19,20);3-6,14,16H,7-10H2,1-2H3;1-3H;2*1H4
InChIKeyTYPFQJWWIYVGGY-UHFFFAOYSA-N
XLogP5.06
TPSA195.18 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.93
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol?
The IUPAC name of 2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol (CID 161022825) is 2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol.
What is the SMILES notation for 2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol?
The canonical SMILES for 2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol is C.C.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cnc(N)nc3)CC2)cc1.CC(C)(O)c1ccc(N2CCNCC2)cc1.O=S(=O)(Cl)c1ccc(Cl)nc1.
What is the InChIKey of 2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol?
The InChIKey is TYPFQJWWIYVGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S.C13H20N2O.C5H3Cl2NO2S.2CH4/c1-17(2,23)13-3-5-14(6-4-13)21-7-9-22(10-8-21)26(24,25)15-11-19-16(18)20-12-15;1-13(2,16)11-3-5-12(6-4-11)15-9-7-14-8-10-15;6-5-2-1-4(3-8-5)11(7,9)10;;/h3-6,11-12,23H,7-10H2,1-2H3,(H2,18,19,20);3-6,14,16H,7-10H2,1-2H3;1-3H;2*1H4.
What are the key properties of 2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol?
2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol has a molecular weight of 841.93 g/mol, XLogP of 5.06, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol;6-chloropyridine-3-sulfonyl chloride;methane;2-(4-piperazin-1-ylphenyl)propan-2-ol is sourced from PubChem (CID 161022825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).