2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

C22H26ClFN6O2 — CID 123518093

IUPAC2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
SMILESCC=CCc1cccc(F)c1C(COC)Nc1nc(Nc2ccn(CCO)n2)ncc1Cl
InChIInChI=1S/C22H26ClFN6O2/c1-3-4-6-15-7-5-8-17(24)20(15)18(14-32-2)26-21-16(23)13-25-22(28-21)27-19-9-10-30(29-19)11-12-31/h3-5,7-10,13,18,31H,6,11-12,14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyLBCFKQFRPWQYLH-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.12
Rot. Bonds11

About 2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (PubChem CID 123518093) has the molecular formula C22H26ClFN6O2 and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
PubChem CID123518093
Molecular FormulaC22H26ClFN6O2
Molecular Weight460.94 g/mol
Exact Mass460.18
IUPAC Name2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
SMILESCC=CCc1cccc(F)c1C(COC)Nc1nc(Nc2ccn(CCO)n2)ncc1Cl
InChIInChI=1S/C22H26ClFN6O2/c1-3-4-6-15-7-5-8-17(24)20(15)18(14-32-2)26-21-16(23)13-25-22(28-21)27-19-9-10-30(29-19)11-12-31/h3-5,7-10,13,18,31H,6,11-12,14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyLBCFKQFRPWQYLH-UHFFFAOYSA-N
XLogP4.12
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 59534278
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 71726759
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CID 71726760
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 84973107
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 89794860
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-ethyl-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 89795059
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CID 89795275
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CID 45489074

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (CID 123518093) is 2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is CC=CCc1cccc(F)c1C(COC)Nc1nc(Nc2ccn(CCO)n2)ncc1Cl.
What is the InChIKey of 2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The InChIKey is LBCFKQFRPWQYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN6O2/c1-3-4-6-15-7-5-8-17(24)20(15)18(14-32-2)26-21-16(23)13-25-22(28-21)27-19-9-10-30(29-19)11-12-31/h3-5,7-10,13,18,31H,6,11-12,14H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol has a molecular weight of 460.94 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[[1-(2-but-2-enyl-6-fluorophenyl)-2-methoxyethyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 123518093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).