3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole

C20H21ClN4O2 — CID 165137657

IUPAC3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole
SMILESCC1(Oc2ccc3c(c2)c(-c2cc(Cl)ncn2)nn3C2CCCCO2)CC1
InChIInChI=1S/C20H21ClN4O2/c1-20(7-8-20)27-13-5-6-16-14(10-13)19(15-11-17(21)23-12-22-15)24-25(16)18-4-2-3-9-26-18/h5-6,10-12,18H,2-4,7-9H2,1H3
InChIKeyJEJKKEUFKCIHPF-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.78
Rot. Bonds4

About 3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole

3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole (PubChem CID 165137657) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole
PubChem CID165137657
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole
SMILESCC1(Oc2ccc3c(c2)c(-c2cc(Cl)ncn2)nn3C2CCCCO2)CC1
InChIInChI=1S/C20H21ClN4O2/c1-20(7-8-20)27-13-5-6-16-14(10-13)19(15-11-17(21)23-12-22-15)24-25(16)18-4-2-3-9-26-18/h5-6,10-12,18H,2-4,7-9H2,1H3
InChIKeyJEJKKEUFKCIHPF-UHFFFAOYSA-N
XLogP4.78
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole (CID 165137657) is 3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole is CC1(Oc2ccc3c(c2)c(-c2cc(Cl)ncn2)nn3C2CCCCO2)CC1.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole?
The InChIKey is JEJKKEUFKCIHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-20(7-8-20)27-13-5-6-16-14(10-13)19(15-11-17(21)23-12-22-15)24-25(16)18-4-2-3-9-26-18/h5-6,10-12,18H,2-4,7-9H2,1H3.
What are the key properties of 3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole?
3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole has a molecular weight of 384.87 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrimidin-4-yl)-5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole is sourced from PubChem (CID 165137657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).