1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone

C30H35ClF2N4O3S — CID 147764842

IUPAC1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)c2ccc(Nc3ncc(F)c(Cc4ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C30H35ClF2N4O3S/c1-30(2,3)41(39,40)18-21-13-20(5-8-24(21)31)14-27-26(33)17-34-29(36-27)35-22-6-7-23(25(32)16-22)28(38)15-19-9-11-37(4)12-10-19/h5-8,13,16-17,19H,9-12,14-15,18H2,1-4H3,(H,34,35,36)
InChIKeyHEUGAOMWISUYAV-UHFFFAOYSA-N
MW605.15 g/mol
LogP6.37
Rot. Bonds9

About 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone

1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone (PubChem CID 147764842) has the molecular formula C30H35ClF2N4O3S and a molecular weight of 605.15 g/mol. Its IUPAC name is 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone
PubChem CID147764842
Molecular FormulaC30H35ClF2N4O3S
Molecular Weight605.15 g/mol
Exact Mass604.21
IUPAC Name1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)c2ccc(Nc3ncc(F)c(Cc4ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C30H35ClF2N4O3S/c1-30(2,3)41(39,40)18-21-13-20(5-8-24(21)31)14-27-26(33)17-34-29(36-27)35-22-6-7-23(25(32)16-22)28(38)15-19-9-11-37(4)12-10-19/h5-8,13,16-17,19H,9-12,14-15,18H2,1-4H3,(H,34,35,36)
InChIKeyHEUGAOMWISUYAV-UHFFFAOYSA-N
XLogP6.37
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.15
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone
CID 155530858
4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 58396163
4-[[4-[[(1S,2S)-2-[2-(1,1-dioxothiolan-3-yl)acetyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 58464692
[4-[[4-(4-Chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 58716729
2-Cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one
CID 71182380
N-[2-chloro-4,5-difluoro-3-(quinazoline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 73507039
4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 147532074
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 148470485
1-[4-[[4-[[3-(Tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone
CID 148527879
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 148573725
4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 148871671
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
CID 148951430

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone (CID 147764842) is 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone is CN1CCC(CC(=O)c2ccc(Nc3ncc(F)c(Cc4ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1.
What is the InChIKey of 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is HEUGAOMWISUYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF2N4O3S/c1-30(2,3)41(39,40)18-21-13-20(5-8-24(21)31)14-27-26(33)17-34-29(36-27)35-22-6-7-23(25(32)16-22)28(38)15-19-9-11-37(4)12-10-19/h5-8,13,16-17,19H,9-12,14-15,18H2,1-4H3,(H,34,35,36).
What are the key properties of 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone?
1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 605.15 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 147764842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).