(2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol

C18H20FN5O2 — CID 69092707

IUPAC(2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol
SMILESCc1cnc(Nc2cnn(C)c2)nc1-c1ccc(OC[C@H](C)O)c(F)c1
InChIInChI=1S/C18H20FN5O2/c1-11-7-20-18(22-14-8-21-24(3)9-14)23-17(11)13-4-5-16(15(19)6-13)26-10-12(2)25/h4-9,12,25H,10H2,1-3H3,(H,20,22,23)/t12-/m0/s1
InChIKeyHOZSZCQJSIRAAU-LBPRGKRZSA-N
MW357.39 g/mol
LogP2.83
Rot. Bonds6

About (2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol

(2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol (PubChem CID 69092707) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is (2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol
PubChem CID69092707
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name(2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol
SMILESCc1cnc(Nc2cnn(C)c2)nc1-c1ccc(OC[C@H](C)O)c(F)c1
InChIInChI=1S/C18H20FN5O2/c1-11-7-20-18(22-14-8-21-24(3)9-14)23-17(11)13-4-5-16(15(19)6-13)26-10-12(2)25/h4-9,12,25H,10H2,1-3H3,(H,20,22,23)/t12-/m0/s1
InChIKeyHOZSZCQJSIRAAU-LBPRGKRZSA-N
XLogP2.83
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol (CID 69092707) is (2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol is Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(OC[C@H](C)O)c(F)c1.
What is the InChIKey of (2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol?
The InChIKey is HOZSZCQJSIRAAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-11-7-20-18(22-14-8-21-24(3)9-14)23-17(11)13-4-5-16(15(19)6-13)26-10-12(2)25/h4-9,12,25H,10H2,1-3H3,(H,20,22,23)/t12-/m0/s1.
What are the key properties of (2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol?
(2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol has a molecular weight of 357.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 69092707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).