[4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol

C19H22F2N8O3 — CID 25102922

IUPAC[4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol
SMILESCc1cc(Nc2nc(O[C@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3CO)n2)n[nH]1
InChIInChI=1S/C19H22F2N8O3/c1-10-5-14(28-27-10)24-19-25-17(29-3-4-31-9-13(29)8-30)15(21)18(26-19)32-11(2)16-22-6-12(20)7-23-16/h5-7,11,13,30H,3-4,8-9H2,1-2H3,(H2,24,25,26,27,28)/t11-,13?/m1/s1
InChIKeyOQVCLIHFOKJGFV-JTDNENJMSA-N
MW448.43 g/mol
LogP1.66
Rot. Bonds7

About [4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol

[4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol (PubChem CID 25102922) has the molecular formula C19H22F2N8O3 and a molecular weight of 448.43 g/mol. Its IUPAC name is [4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol.

Molecular Properties

Compound Name[4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol
PubChem CID25102922
Molecular FormulaC19H22F2N8O3
Molecular Weight448.43 g/mol
Exact Mass448.18
IUPAC Name[4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol
SMILESCc1cc(Nc2nc(O[C@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3CO)n2)n[nH]1
InChIInChI=1S/C19H22F2N8O3/c1-10-5-14(28-27-10)24-19-25-17(29-3-4-31-9-13(29)8-30)15(21)18(26-19)32-11(2)16-22-6-12(20)7-23-16/h5-7,11,13,30H,3-4,8-9H2,1-2H3,(H2,24,25,26,27,28)/t11-,13?/m1/s1
InChIKeyOQVCLIHFOKJGFV-JTDNENJMSA-N
XLogP1.66
TPSA134.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol?
The IUPAC name of [4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol (CID 25102922) is [4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol.
What is the SMILES notation for [4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol?
The canonical SMILES for [4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol is Cc1cc(Nc2nc(O[C@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3CO)n2)n[nH]1.
What is the InChIKey of [4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol?
The InChIKey is OQVCLIHFOKJGFV-JTDNENJMSA-N. The full InChI is InChI=1S/C19H22F2N8O3/c1-10-5-14(28-27-10)24-19-25-17(29-3-4-31-9-13(29)8-30)15(21)18(26-19)32-11(2)16-22-6-12(20)7-23-16/h5-7,11,13,30H,3-4,8-9H2,1-2H3,(H2,24,25,26,27,28)/t11-,13?/m1/s1.
What are the key properties of [4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol?
[4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol has a molecular weight of 448.43 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-fluoro-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol is sourced from PubChem (CID 25102922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).