ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole

C24H35FN6 — CID 165137372

IUPACethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole
SMILESCC.CC.CC1(Cc2cc3c(-c4cc(N5CCNCC5)ncn4)n[nH]c3cc2F)CC1
InChIInChI=1S/C20H23FN6.2C2H6/c1-20(2-3-20)11-13-8-14-16(9-15(13)21)25-26-19(14)17-10-18(24-12-23-17)27-6-4-22-5-7-27;2*1-2/h8-10,12,22H,2-7,11H2,1H3,(H,25,26);2*1-2H3
InChIKeyKOHQBSRHGJRLNY-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.96
Rot. Bonds4

About ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole

ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole (PubChem CID 165137372) has the molecular formula C24H35FN6 and a molecular weight of 426.58 g/mol. Its IUPAC name is ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole.

Molecular Properties

Compound Nameethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole
PubChem CID165137372
Molecular FormulaC24H35FN6
Molecular Weight426.58 g/mol
Exact Mass426.29
IUPAC Nameethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole
SMILESCC.CC.CC1(Cc2cc3c(-c4cc(N5CCNCC5)ncn4)n[nH]c3cc2F)CC1
InChIInChI=1S/C20H23FN6.2C2H6/c1-20(2-3-20)11-13-8-14-16(9-15(13)21)25-26-19(14)17-10-18(24-12-23-17)27-6-4-22-5-7-27;2*1-2/h8-10,12,22H,2-7,11H2,1H3,(H,25,26);2*1-2H3
InChIKeyKOHQBSRHGJRLNY-UHFFFAOYSA-N
XLogP4.96
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole?
The IUPAC name of ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole (CID 165137372) is ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole.
What is the SMILES notation for ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole?
The canonical SMILES for ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole is CC.CC.CC1(Cc2cc3c(-c4cc(N5CCNCC5)ncn4)n[nH]c3cc2F)CC1.
What is the InChIKey of ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole?
The InChIKey is KOHQBSRHGJRLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6.2C2H6/c1-20(2-3-20)11-13-8-14-16(9-15(13)21)25-26-19(14)17-10-18(24-12-23-17)27-6-4-22-5-7-27;2*1-2/h8-10,12,22H,2-7,11H2,1H3,(H,25,26);2*1-2H3.
What are the key properties of ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole?
ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole has a molecular weight of 426.58 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-fluoro-5-[(1-methylcyclopropyl)methyl]-3-(6-piperazin-1-ylpyrimidin-4-yl)-1H-indazole is sourced from PubChem (CID 165137372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).