4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide

C22H25FN4O4S — CID 167089961

IUPAC4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide
SMILESC#Cc1cnc(Nc2ccc(S(=O)(=O)NC3CC(F)C3)cc2)nc1OC1CCCCC1O
InChIInChI=1S/C22H25FN4O4S/c1-2-14-13-24-22(26-21(14)31-20-6-4-3-5-19(20)28)25-16-7-9-18(10-8-16)32(29,30)27-17-11-15(23)12-17/h1,7-10,13,15,17,19-20,27-28H,3-6,11-12H2,(H,24,25,26)
InChIKeyGGCFOHFYWZRUNX-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.66
Rot. Bonds7

About 4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide

4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide (PubChem CID 167089961) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide
PubChem CID167089961
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide
SMILESC#Cc1cnc(Nc2ccc(S(=O)(=O)NC3CC(F)C3)cc2)nc1OC1CCCCC1O
InChIInChI=1S/C22H25FN4O4S/c1-2-14-13-24-22(26-21(14)31-20-6-4-3-5-19(20)28)25-16-7-9-18(10-8-16)32(29,30)27-17-11-15(23)12-17/h1,7-10,13,15,17,19-20,27-28H,3-6,11-12H2,(H,24,25,26)
InChIKeyGGCFOHFYWZRUNX-UHFFFAOYSA-N
XLogP2.66
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide
CID 167090134
4-[[5-cyano-4-(2-hydroxycyclopentyl)oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171582037
4-[[4-[(1R,2S)-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090060
4-[[4-(2-hydroxycyclohexyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090243
4-[[5-(difluoromethyl)-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171581919
4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090127
4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090143
4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 167090041
4-[[4-(2-hydroxycyclopentyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167089954
4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582068
4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide
CID 10155937
4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582035

Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide?
The IUPAC name of 4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide (CID 167089961) is 4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide?
The canonical SMILES for 4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide is C#Cc1cnc(Nc2ccc(S(=O)(=O)NC3CC(F)C3)cc2)nc1OC1CCCCC1O.
What is the InChIKey of 4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide?
The InChIKey is GGCFOHFYWZRUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-2-14-13-24-22(26-21(14)31-20-6-4-3-5-19(20)28)25-16-7-9-18(10-8-16)32(29,30)27-17-11-15(23)12-17/h1,7-10,13,15,17,19-20,27-28H,3-6,11-12H2,(H,24,25,26).
What are the key properties of 4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide?
4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide has a molecular weight of 460.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide is sourced from PubChem (CID 167089961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).