2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

C19H22ClFN6O2 — CID 144516559

IUPAC2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
SMILESCOCC(Nc1nc(Nc2ccn(CCO)n2)ncc1Cl)c1c(C)cccc1F
InChIInChI=1S/C19H22ClFN6O2/c1-12-4-3-5-14(21)17(12)15(11-29-2)23-18-13(20)10-22-19(25-18)24-16-6-7-27(26-16)8-9-28/h3-7,10,15,28H,8-9,11H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyHNTSMRKRDHTDLK-UHFFFAOYSA-N
MW420.88 g/mol
LogP3.31
Rot. Bonds9

About 2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (PubChem CID 144516559) has the molecular formula C19H22ClFN6O2 and a molecular weight of 420.88 g/mol. Its IUPAC name is 2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
PubChem CID144516559
Molecular FormulaC19H22ClFN6O2
Molecular Weight420.88 g/mol
Exact Mass420.15
IUPAC Name2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
SMILESCOCC(Nc1nc(Nc2ccn(CCO)n2)ncc1Cl)c1c(C)cccc1F
InChIInChI=1S/C19H22ClFN6O2/c1-12-4-3-5-14(21)17(12)15(11-29-2)23-18-13(20)10-22-19(25-18)24-16-6-7-27(26-16)8-9-28/h3-7,10,15,28H,8-9,11H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyHNTSMRKRDHTDLK-UHFFFAOYSA-N
XLogP3.31
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (CID 144516559) is 2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is COCC(Nc1nc(Nc2ccn(CCO)n2)ncc1Cl)c1c(C)cccc1F.
What is the InChIKey of 2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The InChIKey is HNTSMRKRDHTDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6O2/c1-12-4-3-5-14(21)17(12)15(11-29-2)23-18-13(20)10-22-19(25-18)24-16-6-7-27(26-16)8-9-28/h3-7,10,15,28H,8-9,11H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol has a molecular weight of 420.88 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-chloro-4-[[1-(2-fluoro-6-methylphenyl)-2-methoxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 144516559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).