2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide

C26H32ClFN6O2S — CID 146775145

IUPAC2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1CCc1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C26H32ClFN6O2S/c1-17-19(14-23(28)25(31-17)33-37(35,36)24-7-5-4-6-22(24)27)9-8-18-15-29-26(30-16-18)32-20-10-12-21(13-11-20)34(2)3/h4-7,14-16,20-21H,8-13H2,1-3H3,(H,31,33)(H,29,30,32)
InChIKeyRSOSLDIPLKAXCP-UHFFFAOYSA-N
MW547.10 g/mol
LogP4.84
Rot. Bonds9

About 2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide (PubChem CID 146775145) has the molecular formula C26H32ClFN6O2S and a molecular weight of 547.10 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide
PubChem CID146775145
Molecular FormulaC26H32ClFN6O2S
Molecular Weight547.10 g/mol
Exact Mass546.20
IUPAC Name2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1CCc1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C26H32ClFN6O2S/c1-17-19(14-23(28)25(31-17)33-37(35,36)24-7-5-4-6-22(24)27)9-8-18-15-29-26(30-16-18)32-20-10-12-21(13-11-20)34(2)3/h4-7,14-16,20-21H,8-13H2,1-3H3,(H,31,33)(H,29,30,32)
InChIKeyRSOSLDIPLKAXCP-UHFFFAOYSA-N
XLogP4.84
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.10
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide (CID 146775145) is 2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1CCc1cnc(NC2CCC(N(C)C)CC2)nc1.
What is the InChIKey of 2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide?
The InChIKey is RSOSLDIPLKAXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN6O2S/c1-17-19(14-23(28)25(31-17)33-37(35,36)24-7-5-4-6-22(24)27)9-8-18-15-29-26(30-16-18)32-20-10-12-21(13-11-20)34(2)3/h4-7,14-16,20-21H,8-13H2,1-3H3,(H,31,33)(H,29,30,32).
What are the key properties of 2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide has a molecular weight of 547.10 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethyl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 146775145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).