4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile

C29H33ClFN5O2S — CID 164968834

IUPAC4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile
SMILESCN1CCC(c2ccc(Nc3ncc(C#N)c(Cc4ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C29H33ClFN5O2S/c1-29(2,3)39(37,38)18-21-13-19(5-8-25(21)30)14-27-22(16-32)17-33-28(35-27)34-23-6-7-24(26(31)15-23)20-9-11-36(4)12-10-20/h5-8,13,15,17,20H,9-12,14,18H2,1-4H3,(H,33,34,35)
InChIKeyCVNSXUODAVWLSP-UHFFFAOYSA-N
MW570.13 g/mol
LogP6.00
Rot. Bonds7

About 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 164968834) has the molecular formula C29H33ClFN5O2S and a molecular weight of 570.13 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile
PubChem CID164968834
Molecular FormulaC29H33ClFN5O2S
Molecular Weight570.13 g/mol
Exact Mass569.20
IUPAC Name4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile
SMILESCN1CCC(c2ccc(Nc3ncc(C#N)c(Cc4ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C29H33ClFN5O2S/c1-29(2,3)39(37,38)18-21-13-19(5-8-25(21)30)14-27-22(16-32)17-33-28(35-27)34-23-6-7-24(26(31)15-23)20-9-11-36(4)12-10-20/h5-8,13,15,17,20H,9-12,14,18H2,1-4H3,(H,33,34,35)
InChIKeyCVNSXUODAVWLSP-UHFFFAOYSA-N
XLogP6.00
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.13
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile (CID 164968834) is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile is CN1CCC(c2ccc(Nc3ncc(C#N)c(Cc4ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1.
What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is CVNSXUODAVWLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O2S/c1-29(2,3)39(37,38)18-21-13-19(5-8-25(21)30)14-27-22(16-32)17-33-28(35-27)34-23-6-7-24(26(31)15-23)20-9-11-36(4)12-10-20/h5-8,13,15,17,20H,9-12,14,18H2,1-4H3,(H,33,34,35).
What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile?
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 570.13 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 164968834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).