8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane

C21H23N5O2 — CID 118657092

IUPAC8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5C6CCC5COC6)ncn4)c3c2)CC1
InChIInChI=1S/C21H23N5O2/c1-21(6-7-21)28-15-4-5-17-16(8-15)20(25-24-17)18-9-19(23-12-22-18)26-13-2-3-14(26)11-27-10-13/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,24,25)
InChIKeyYAQZKFJNDWDDPS-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.32
Rot. Bonds4

About 8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane

8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 118657092) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID118657092
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5C6CCC5COC6)ncn4)c3c2)CC1
InChIInChI=1S/C21H23N5O2/c1-21(6-7-21)28-15-4-5-17-16(8-15)20(25-24-17)18-9-19(23-12-22-18)26-13-2-3-14(26)11-27-10-13/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,24,25)
InChIKeyYAQZKFJNDWDDPS-UHFFFAOYSA-N
XLogP3.32
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane (CID 118657092) is 8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane is CC1(Oc2ccc3[nH]nc(-c4cc(N5C6CCC5COC6)ncn4)c3c2)CC1.
What is the InChIKey of 8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is YAQZKFJNDWDDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-21(6-7-21)28-15-4-5-17-16(8-15)20(25-24-17)18-9-19(23-12-22-18)26-13-2-3-14(26)11-27-10-13/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,24,25).
What are the key properties of 8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 377.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 118657092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).