2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C29H35ClF3N7O2S — CID 59737604

IUPAC2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2C(F)(F)F)ncc1Cl
InChIInChI=1S/C29H35ClF3N7O2S/c1-38(2)43(41,42)26-9-5-4-8-25(26)35-27-23(30)19-34-28(37-27)36-24-11-10-21(18-22(24)29(31,32)33)40-16-12-20(13-17-40)39-14-6-3-7-15-39/h4-5,8-11,18-20H,3,6-7,12-17H2,1-2H3,(H2,34,35,36,37)
InChIKeyCXBGRHJPLAVELS-UHFFFAOYSA-N
MW638.16 g/mol
LogP6.34
Rot. Bonds8

About 2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 59737604) has the molecular formula C29H35ClF3N7O2S and a molecular weight of 638.16 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID59737604
Molecular FormulaC29H35ClF3N7O2S
Molecular Weight638.16 g/mol
Exact Mass637.22
IUPAC Name2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2C(F)(F)F)ncc1Cl
InChIInChI=1S/C29H35ClF3N7O2S/c1-38(2)43(41,42)26-9-5-4-8-25(26)35-27-23(30)19-34-28(37-27)36-24-11-10-21(18-22(24)29(31,32)33)40-16-12-20(13-17-40)39-14-6-3-7-15-39/h4-5,8-11,18-20H,3,6-7,12-17H2,1-2H3,(H2,34,35,36,37)
InChIKeyCXBGRHJPLAVELS-UHFFFAOYSA-N
XLogP6.34
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.16
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 59737604) is 2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2C(F)(F)F)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is CXBGRHJPLAVELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF3N7O2S/c1-38(2)43(41,42)26-9-5-4-8-25(26)35-27-23(30)19-34-28(37-27)36-24-11-10-21(18-22(24)29(31,32)33)40-16-12-20(13-17-40)39-14-6-3-7-15-39/h4-5,8-11,18-20H,3,6-7,12-17H2,1-2H3,(H2,34,35,36,37).
What are the key properties of 2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 638.16 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 59737604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).