2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide

C24H24ClF2N5O2S — CID 170081639

IUPAC2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide
SMILESCOc1nc(NS(=O)c2ccc(F)c(F)c2Cl)ccc1/C=C/c1cnc(NC2CCCCC2)nc1
InChIInChI=1S/C24H24ClF2N5O2S/c1-34-23-16(8-7-15-13-28-24(29-14-15)30-17-5-3-2-4-6-17)9-12-20(31-23)32-35(33)19-11-10-18(26)22(27)21(19)25/h7-14,17H,2-6H2,1H3,(H,31,32)(H,28,29,30)/b8-7+
InChIKeyRNBUKJGIXPGEST-BQYQJAHWSA-N
MW520.01 g/mol
LogP5.86
Rot. Bonds8

About 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide

2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide (PubChem CID 170081639) has the molecular formula C24H24ClF2N5O2S and a molecular weight of 520.01 g/mol. Its IUPAC name is 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide
PubChem CID170081639
Molecular FormulaC24H24ClF2N5O2S
Molecular Weight520.01 g/mol
Exact Mass519.13
IUPAC Name2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide
SMILESCOc1nc(NS(=O)c2ccc(F)c(F)c2Cl)ccc1/C=C/c1cnc(NC2CCCCC2)nc1
InChIInChI=1S/C24H24ClF2N5O2S/c1-34-23-16(8-7-15-13-28-24(29-14-15)30-17-5-3-2-4-6-17)9-12-20(31-23)32-35(33)19-11-10-18(26)22(27)21(19)25/h7-14,17H,2-6H2,1H3,(H,31,32)(H,28,29,30)/b8-7+
InChIKeyRNBUKJGIXPGEST-BQYQJAHWSA-N
XLogP5.86
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide?
The IUPAC name of 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide (CID 170081639) is 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide.
What is the SMILES notation for 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide?
The canonical SMILES for 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide is COc1nc(NS(=O)c2ccc(F)c(F)c2Cl)ccc1/C=C/c1cnc(NC2CCCCC2)nc1.
What is the InChIKey of 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide?
The InChIKey is RNBUKJGIXPGEST-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H24ClF2N5O2S/c1-34-23-16(8-7-15-13-28-24(29-14-15)30-17-5-3-2-4-6-17)9-12-20(31-23)32-35(33)19-11-10-18(26)22(27)21(19)25/h7-14,17H,2-6H2,1H3,(H,31,32)(H,28,29,30)/b8-7+.
What are the key properties of 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide?
2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide has a molecular weight of 520.01 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(E)-2-[2-(cyclohexylamino)pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-3,4-difluorobenzenesulfinamide is sourced from PubChem (CID 170081639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).