[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol

C19H26F2N6O2 — CID 158882051

IUPAC[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol
SMILESCc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C)C3)n2)nc1CO
InChIInChI=1S/C19H26F2N6O2/c1-12-8-27(25-15(12)11-28)18-23-16(22-13-3-5-19(20,21)6-4-13)7-17(24-18)29-14-9-26(2)10-14/h7-8,13-14,28H,3-6,9-11H2,1-2H3,(H,22,23,24)
InChIKeyALMKAHTWPQLVNH-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.15
Rot. Bonds6

About [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol (PubChem CID 158882051) has the molecular formula C19H26F2N6O2 and a molecular weight of 408.45 g/mol. Its IUPAC name is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol
PubChem CID158882051
Molecular FormulaC19H26F2N6O2
Molecular Weight408.45 g/mol
Exact Mass408.21
IUPAC Name[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol
SMILESCc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C)C3)n2)nc1CO
InChIInChI=1S/C19H26F2N6O2/c1-12-8-27(25-15(12)11-28)18-23-16(22-13-3-5-19(20,21)6-4-13)7-17(24-18)29-14-9-26(2)10-14/h7-8,13-14,28H,3-6,9-11H2,1-2H3,(H,22,23,24)
InChIKeyALMKAHTWPQLVNH-UHFFFAOYSA-N
XLogP2.15
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol?
The IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol (CID 158882051) is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol.
What is the SMILES notation for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol?
The canonical SMILES for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol is Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C)C3)n2)nc1CO.
What is the InChIKey of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol?
The InChIKey is ALMKAHTWPQLVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N6O2/c1-12-8-27(25-15(12)11-28)18-23-16(22-13-3-5-19(20,21)6-4-13)7-17(24-18)29-14-9-26(2)10-14/h7-8,13-14,28H,3-6,9-11H2,1-2H3,(H,22,23,24).
What are the key properties of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol?
[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol has a molecular weight of 408.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol is sourced from PubChem (CID 158882051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).