6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C20H31FN6O — CID 131709772

IUPAC6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCN1CCN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)CC1
InChIInChI=1S/C20H31FN6O/c1-20(3-4-20)28-17-9-13-15(10-14(17)21)24-25-19(13)16-11-18(23-12-22-16)27-7-5-26(2)6-8-27/h11-15,17,19,24-25H,3-10H2,1-2H3
InChIKeyYKQHZVANOQGZCX-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.43
Rot. Bonds4

About 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 131709772) has the molecular formula C20H31FN6O and a molecular weight of 390.51 g/mol. Its IUPAC name is 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID131709772
Molecular FormulaC20H31FN6O
Molecular Weight390.51 g/mol
Exact Mass390.25
IUPAC Name6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCN1CCN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)CC1
InChIInChI=1S/C20H31FN6O/c1-20(3-4-20)28-17-9-13-15(10-14(17)21)24-25-19(13)16-11-18(23-12-22-16)27-7-5-26(2)6-8-27/h11-15,17,19,24-25H,3-10H2,1-2H3
InChIKeyYKQHZVANOQGZCX-UHFFFAOYSA-N
XLogP1.43
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 131709772) is 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is CN1CCN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)CC1.
What is the InChIKey of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is YKQHZVANOQGZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN6O/c1-20(3-4-20)28-17-9-13-15(10-14(17)21)24-25-19(13)16-11-18(23-12-22-16)27-7-5-26(2)6-8-27/h11-15,17,19,24-25H,3-10H2,1-2H3.
What are the key properties of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 390.51 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 131709772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).