5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole

C20H25N5O3 — CID 78321532

IUPAC5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole
SMILESCOC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CC[C@H](OC)C4)ncn3)c2c1
InChIInChI=1S/C20H25N5O3/c1-13(11-26-2)28-14-4-5-17-16(8-14)20(24-23-17)18-9-19(22-12-21-18)25-7-6-15(10-25)27-3/h4-5,8-9,12-13,15H,6-7,10-11H2,1-3H3,(H,23,24)/t13-,15-/m0/s1
InChIKeySEVFLLWUPTVAHW-ZFWWWQNUSA-N
MW383.45 g/mol
LogP2.66
Rot. Bonds7

About 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole

5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole (PubChem CID 78321532) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole.

Molecular Properties

Compound Name5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole
PubChem CID78321532
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole
SMILESCOC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CC[C@H](OC)C4)ncn3)c2c1
InChIInChI=1S/C20H25N5O3/c1-13(11-26-2)28-14-4-5-17-16(8-14)20(24-23-17)18-9-19(22-12-21-18)25-7-6-15(10-25)27-3/h4-5,8-9,12-13,15H,6-7,10-11H2,1-3H3,(H,23,24)/t13-,15-/m0/s1
InChIKeySEVFLLWUPTVAHW-ZFWWWQNUSA-N
XLogP2.66
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole?
The IUPAC name of 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole (CID 78321532) is 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole.
What is the SMILES notation for 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole?
The canonical SMILES for 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole is COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CC[C@H](OC)C4)ncn3)c2c1.
What is the InChIKey of 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole?
The InChIKey is SEVFLLWUPTVAHW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-13(11-26-2)28-14-4-5-17-16(8-14)20(24-23-17)18-9-19(22-12-21-18)25-7-6-15(10-25)27-3/h4-5,8-9,12-13,15H,6-7,10-11H2,1-3H3,(H,23,24)/t13-,15-/m0/s1.
What are the key properties of 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole?
5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole has a molecular weight of 383.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazole is sourced from PubChem (CID 78321532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).