2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide

C31H31ClN4O2S2 — CID 176963782

IUPAC2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide
SMILESC=CS/C(=C(\C)Oc1ccc(NS(=O)c2ccccc2Cl)c2ccccc12)c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C31H31ClN4O2S2/c1-3-39-30(27-19-20-33-31(35-27)34-22-11-5-4-6-12-22)21(2)38-28-18-17-26(23-13-7-8-14-24(23)28)36-40(37)29-16-10-9-15-25(29)32/h3,7-10,13-20,22,36H,1,4-6,11-12H2,2H3,(H,33,34,35)/b30-21+
InChIKeyDYLSWTNTLJHDIT-MWAVMZGNSA-N
MW591.20 g/mol
LogP8.81
Rot. Bonds10

About 2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide

2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide (PubChem CID 176963782) has the molecular formula C31H31ClN4O2S2 and a molecular weight of 591.20 g/mol. Its IUPAC name is 2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide
PubChem CID176963782
Molecular FormulaC31H31ClN4O2S2
Molecular Weight591.20 g/mol
Exact Mass590.16
IUPAC Name2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide
SMILESC=CS/C(=C(\C)Oc1ccc(NS(=O)c2ccccc2Cl)c2ccccc12)c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C31H31ClN4O2S2/c1-3-39-30(27-19-20-33-31(35-27)34-22-11-5-4-6-12-22)21(2)38-28-18-17-26(23-13-7-8-14-24(23)28)36-40(37)29-16-10-9-15-25(29)32/h3,7-10,13-20,22,36H,1,4-6,11-12H2,2H3,(H,33,34,35)/b30-21+
InChIKeyDYLSWTNTLJHDIT-MWAVMZGNSA-N
XLogP8.81
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.20
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide
CID 146440348
3,3,3-trifluoro-N-[4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]propanamide
CID 176963653
4-[(E)-2-[4-(2-methyl-1,3-oxazol-4-yl)naphthalen-1-yl]oxy-1-prop-1-en-2-ylsulfanylprop-1-enyl]-N-piperidin-3-ylpyrimidin-2-amine
CID 176963622
N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide
CID 176963839
2-(cyclopentylamino)-N-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
CID 109298020
2-(cyclopentylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109298011
N-(4-acetamidophenyl)-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298724
N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109311458
2-(cyclopentylamino)pyrimidine-4-carboxylic acid
CID 91076843
2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide
CID 176963581
N-(4-acetamidophenyl)-2-(cyclopentylamino)pyrimidine-4-carboxamide
CID 109297982
N-cycloheptyl-2-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109311427

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide?
The IUPAC name of 2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide (CID 176963782) is 2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide.
What is the SMILES notation for 2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide?
The canonical SMILES for 2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide is C=CS/C(=C(\C)Oc1ccc(NS(=O)c2ccccc2Cl)c2ccccc12)c1ccnc(NC2CCCCC2)n1.
What is the InChIKey of 2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide?
The InChIKey is DYLSWTNTLJHDIT-MWAVMZGNSA-N. The full InChI is InChI=1S/C31H31ClN4O2S2/c1-3-39-30(27-19-20-33-31(35-27)34-22-11-5-4-6-12-22)21(2)38-28-18-17-26(23-13-7-8-14-24(23)28)36-40(37)29-16-10-9-15-25(29)32/h3,7-10,13-20,22,36H,1,4-6,11-12H2,2H3,(H,33,34,35)/b30-21+.
What are the key properties of 2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide?
2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide has a molecular weight of 591.20 g/mol, XLogP of 8.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(E)-1-[2-(cyclohexylamino)pyrimidin-4-yl]-1-ethenylsulfanylprop-1-en-2-yl]oxynaphthalen-1-yl]benzenesulfinamide is sourced from PubChem (CID 176963782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).