N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide

C33H37FN6O2S — CID 69135880

IUPACN-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide
SMILESCCN(CC)CCCCn1ccc2cc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccc(C)cc5F)cc4)ncn3)ccc21
InChIInChI=1S/C33H37FN6O2S/c1-4-39(5-2)17-6-7-18-40-19-16-26-21-25(9-14-31(26)40)30-22-33(36-23-35-30)37-27-10-12-28(13-11-27)38-43(41,42)32-15-8-24(3)20-29(32)34/h8-16,19-23,38H,4-7,17-18H2,1-3H3,(H,35,36,37)
InChIKeyJOWQXDQDRPDGPP-UHFFFAOYSA-N
MW600.76 g/mol
LogP7.21
Rot. Bonds13

About N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide

N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide (PubChem CID 69135880) has the molecular formula C33H37FN6O2S and a molecular weight of 600.76 g/mol. Its IUPAC name is N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide
PubChem CID69135880
Molecular FormulaC33H37FN6O2S
Molecular Weight600.76 g/mol
Exact Mass600.27
IUPAC NameN-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide
SMILESCCN(CC)CCCCn1ccc2cc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccc(C)cc5F)cc4)ncn3)ccc21
InChIInChI=1S/C33H37FN6O2S/c1-4-39(5-2)17-6-7-18-40-19-16-26-21-25(9-14-31(26)40)30-22-33(36-23-35-30)37-27-10-12-28(13-11-27)38-43(41,42)32-15-8-24(3)20-29(32)34/h8-16,19-23,38H,4-7,17-18H2,1-3H3,(H,35,36,37)
InChIKeyJOWQXDQDRPDGPP-UHFFFAOYSA-N
XLogP7.21
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134927
N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 69134890
2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69136508
2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135721
[N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
CID 87710280
3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69136522
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-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid
CID 69135898
2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 69134950
[N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
CID 87710743
3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid
CID 69136484

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide (CID 69135880) is N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide is CCN(CC)CCCCn1ccc2cc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccc(C)cc5F)cc4)ncn3)ccc21.
What is the InChIKey of N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide?
The InChIKey is JOWQXDQDRPDGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O2S/c1-4-39(5-2)17-6-7-18-40-19-16-26-21-25(9-14-31(26)40)30-22-33(36-23-35-30)37-27-10-12-28(13-11-27)38-43(41,42)32-15-8-24(3)20-29(32)34/h8-16,19-23,38H,4-7,17-18H2,1-3H3,(H,35,36,37).
What are the key properties of N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide?
N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide has a molecular weight of 600.76 g/mol, XLogP of 7.21, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 69135880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).