2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C33H35FN6O2S — CID 69134927

IUPAC2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc5c(ccn5CCC5CCN(C)CC5)c4)ncn3)cc2)c(F)c1
InChIInChI=1S/C33H35FN6O2S/c1-23-3-10-32(29(34)19-23)43(41,42)38-28-7-5-27(6-8-28)37-33-21-30(35-22-36-33)25-4-9-31-26(20-25)14-18-40(31)17-13-24-11-15-39(2)16-12-24/h3-10,14,18-22,24,38H,11-13,15-17H2,1-2H3,(H,35,36,37)
InChIKeyDBCYTXMDCQZYIZ-UHFFFAOYSA-N
MW598.75 g/mol
LogP6.82
Rot. Bonds9

About 2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69134927) has the molecular formula C33H35FN6O2S and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69134927
Molecular FormulaC33H35FN6O2S
Molecular Weight598.75 g/mol
Exact Mass598.25
IUPAC Name2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc5c(ccn5CCC5CCN(C)CC5)c4)ncn3)cc2)c(F)c1
InChIInChI=1S/C33H35FN6O2S/c1-23-3-10-32(29(34)19-23)43(41,42)38-28-7-5-27(6-8-28)37-33-21-30(35-22-36-33)25-4-9-31-26(20-25)14-18-40(31)17-13-24-11-15-39(2)16-12-24/h3-10,14,18-22,24,38H,11-13,15-17H2,1-2H3,(H,35,36,37)
InChIKeyDBCYTXMDCQZYIZ-UHFFFAOYSA-N
XLogP6.82
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 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) is 2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc5c(ccn5CCC5CCN(C)CC5)c4)ncn3)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is DBCYTXMDCQZYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O2S/c1-23-3-10-32(29(34)19-23)43(41,42)38-28-7-5-27(6-8-28)37-33-21-30(35-22-36-33)25-4-9-31-26(20-25)14-18-40(31)17-13-24-11-15-39(2)16-12-24/h3-10,14,18-22,24,38H,11-13,15-17H2,1-2H3,(H,35,36,37).
What are the key properties of 2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 598.75 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69134927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).