(2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine

C21H27N5O3 — CID 90400140

IUPAC(2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESCOCC(C)Oc1ccc2[nH]nc(-c3cc(N4C[C@@H](C)O[C@@H](C)C4)ncn3)c2c1
InChIInChI=1S/C21H27N5O3/c1-13-9-26(10-14(2)28-13)20-8-19(22-12-23-20)21-17-7-16(29-15(3)11-27-4)5-6-18(17)24-25-21/h5-8,12-15H,9-11H2,1-4H3,(H,24,25)/t13-,14+,15?
InChIKeyIEERBLYMTRWJSD-YIONKMFJSA-N
MW397.48 g/mol
LogP3.05
Rot. Bonds6

About (2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine

(2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine (PubChem CID 90400140) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
PubChem CID90400140
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
SMILESCOCC(C)Oc1ccc2[nH]nc(-c3cc(N4C[C@@H](C)O[C@@H](C)C4)ncn3)c2c1
InChIInChI=1S/C21H27N5O3/c1-13-9-26(10-14(2)28-13)20-8-19(22-12-23-20)21-17-7-16(29-15(3)11-27-4)5-6-18(17)24-25-21/h5-8,12-15H,9-11H2,1-4H3,(H,24,25)/t13-,14+,15?
InChIKeyIEERBLYMTRWJSD-YIONKMFJSA-N
XLogP3.05
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine (CID 90400140) is (2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine is COCC(C)Oc1ccc2[nH]nc(-c3cc(N4C[C@@H](C)O[C@@H](C)C4)ncn3)c2c1.
What is the InChIKey of (2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
The InChIKey is IEERBLYMTRWJSD-YIONKMFJSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-9-26(10-14(2)28-13)20-8-19(22-12-23-20)21-17-7-16(29-15(3)11-27-4)5-6-18(17)24-25-21/h5-8,12-15H,9-11H2,1-4H3,(H,24,25)/t13-,14+,15?.
What are the key properties of (2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine?
(2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine has a molecular weight of 397.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 90400140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).