4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C30H33N5O5S — CID 69134957

IUPAC4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4cccc(OCCCN5CCOCC5)c4)ncn3)cc2)cc1
InChIInChI=1S/C30H33N5O5S/c1-38-26-10-12-28(13-11-26)41(36,37)34-25-8-6-24(7-9-25)33-30-21-29(31-22-32-30)23-4-2-5-27(20-23)40-17-3-14-35-15-18-39-19-16-35/h2,4-13,20-22,34H,3,14-19H2,1H3,(H,31,32,33)
InChIKeyVVPSXRXAIOEDSF-UHFFFAOYSA-N
MW575.69 g/mol
LogP4.80
Rot. Bonds12

About 4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69134957) has the molecular formula C30H33N5O5S and a molecular weight of 575.69 g/mol. Its IUPAC name is 4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69134957
Molecular FormulaC30H33N5O5S
Molecular Weight575.69 g/mol
Exact Mass575.22
IUPAC Name4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4cccc(OCCCN5CCOCC5)c4)ncn3)cc2)cc1
InChIInChI=1S/C30H33N5O5S/c1-38-26-10-12-28(13-11-26)41(36,37)34-25-8-6-24(7-9-25)33-30-21-29(31-22-32-30)23-4-2-5-27(20-23)40-17-3-14-35-15-18-39-19-16-35/h2,4-13,20-22,34H,3,14-19H2,1H3,(H,31,32,33)
InChIKeyVVPSXRXAIOEDSF-UHFFFAOYSA-N
XLogP4.80
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134956
4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135926
2,6-difluoro-N-[4-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134946
2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135627
6-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 117094011
4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297290
N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 11407795
6-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 117080618
1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide
CID 46378229
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135836
N-(3-morpholin-4-ylpropyl)-3-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 50783731

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69134957) is 4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4cccc(OCCCN5CCOCC5)c4)ncn3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is VVPSXRXAIOEDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5S/c1-38-26-10-12-28(13-11-26)41(36,37)34-25-8-6-24(7-9-25)33-30-21-29(31-22-32-30)23-4-2-5-27(20-23)40-17-3-14-35-15-18-39-19-16-35/h2,4-13,20-22,34H,3,14-19H2,1H3,(H,31,32,33).
What are the key properties of 4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 575.69 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69134957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).