4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine

C29H34ClF3N4O2S — CID 165024071

IUPAC4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCC(c2ccc(Nc3ncc(C(F)F)c(Cc4ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C29H34ClF3N4O2S/c1-29(2,3)40(38,39)17-20-13-18(5-8-24(20)30)14-26-23(27(32)33)16-34-28(36-26)35-21-6-7-22(25(31)15-21)19-9-11-37(4)12-10-19/h5-8,13,15-16,19,27H,9-12,14,17H2,1-4H3,(H,34,35,36)
InChIKeyLPKMPPCPJUKPPS-UHFFFAOYSA-N
MW595.13 g/mol
LogP7.06
Rot. Bonds8

About 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 165024071) has the molecular formula C29H34ClF3N4O2S and a molecular weight of 595.13 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
PubChem CID165024071
Molecular FormulaC29H34ClF3N4O2S
Molecular Weight595.13 g/mol
Exact Mass594.20
IUPAC Name4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCC(c2ccc(Nc3ncc(C(F)F)c(Cc4ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C29H34ClF3N4O2S/c1-29(2,3)40(38,39)17-20-13-18(5-8-24(20)30)14-26-23(27(32)33)16-34-28(36-26)35-21-6-7-22(25(31)15-21)19-9-11-37(4)12-10-19/h5-8,13,15-16,19,27H,9-12,14,17H2,1-4H3,(H,34,35,36)
InChIKeyLPKMPPCPJUKPPS-UHFFFAOYSA-N
XLogP7.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.13
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine (CID 165024071) is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine is CN1CCC(c2ccc(Nc3ncc(C(F)F)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]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The InChIKey is LPKMPPCPJUKPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N4O2S/c1-29(2,3)40(38,39)17-20-13-18(5-8-24(20)30)14-26-23(27(32)33)16-34-28(36-26)35-21-6-7-22(25(31)15-21)19-9-11-37(4)12-10-19/h5-8,13,15-16,19,27H,9-12,14,17H2,1-4H3,(H,34,35,36).
What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 595.13 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-(difluoromethyl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 165024071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).