N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide

C37H42F2N4O2S — CID 123852300

IUPACN-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide
SMILESCc1c(C(C)C)nc(N(CC2CC2c2nc3ccccc3c(C3C=CC(F)=CC3C)c2C)S(C)(=O)=O)nc1C1C=CC(F)=CC1C
InChIInChI=1S/C37H42F2N4O2S/c1-20(2)34-24(6)36(29-15-13-27(39)17-22(29)4)42-37(41-34)43(46(7,44)45)19-25-18-31(25)35-23(5)33(28-14-12-26(38)16-21(28)3)30-10-8-9-11-32(30)40-35/h8-17,20-22,25,28-29,31H,18-19H2,1-7H3
InChIKeyXQLWGSAUWBFWID-UHFFFAOYSA-N
MW644.83 g/mol
LogP8.62
Rot. Bonds8

About N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide

N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide (PubChem CID 123852300) has the molecular formula C37H42F2N4O2S and a molecular weight of 644.83 g/mol. Its IUPAC name is N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide
PubChem CID123852300
Molecular FormulaC37H42F2N4O2S
Molecular Weight644.83 g/mol
Exact Mass644.30
IUPAC NameN-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide
SMILESCc1c(C(C)C)nc(N(CC2CC2c2nc3ccccc3c(C3C=CC(F)=CC3C)c2C)S(C)(=O)=O)nc1C1C=CC(F)=CC1C
InChIInChI=1S/C37H42F2N4O2S/c1-20(2)34-24(6)36(29-15-13-27(39)17-22(29)4)42-37(41-34)43(46(7,44)45)19-25-18-31(25)35-23(5)33(28-14-12-26(38)16-21(28)3)30-10-8-9-11-32(30)40-35/h8-17,20-22,25,28-29,31H,18-19H2,1-7H3
InChIKeyXQLWGSAUWBFWID-UHFFFAOYSA-N
XLogP8.62
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.83
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide?
The IUPAC name of N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide (CID 123852300) is N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide?
The canonical SMILES for N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide is Cc1c(C(C)C)nc(N(CC2CC2c2nc3ccccc3c(C3C=CC(F)=CC3C)c2C)S(C)(=O)=O)nc1C1C=CC(F)=CC1C.
What is the InChIKey of N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide?
The InChIKey is XQLWGSAUWBFWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N4O2S/c1-20(2)34-24(6)36(29-15-13-27(39)17-22(29)4)42-37(41-34)43(46(7,44)45)19-25-18-31(25)35-23(5)33(28-14-12-26(38)16-21(28)3)30-10-8-9-11-32(30)40-35/h8-17,20-22,25,28-29,31H,18-19H2,1-7H3.
What are the key properties of N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide?
N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide has a molecular weight of 644.83 g/mol, XLogP of 8.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide is sourced from PubChem (CID 123852300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).