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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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