6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole

C20H23FN6O — CID 165137133

IUPAC6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole
SMILESC[C@H]1CN(c2cc(-c3n[nH]c4cc(F)c(OC5(C)CC5)cc34)ncn2)CCN1
InChIInChI=1S/C20H23FN6O/c1-12-10-27(6-5-22-12)18-9-16(23-11-24-18)19-13-7-17(28-20(2)3-4-20)14(21)8-15(13)25-26-19/h7-9,11-12,22H,3-6,10H2,1-2H3,(H,25,26)/t12-/m0/s1
InChIKeyGTBRPFBIOCZBAU-LBPRGKRZSA-N
MW382.44 g/mol
LogP2.89
Rot. Bonds4

About 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole

6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole (PubChem CID 165137133) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole.

Molecular Properties

Compound Name6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole
PubChem CID165137133
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole
SMILESC[C@H]1CN(c2cc(-c3n[nH]c4cc(F)c(OC5(C)CC5)cc34)ncn2)CCN1
InChIInChI=1S/C20H23FN6O/c1-12-10-27(6-5-22-12)18-9-16(23-11-24-18)19-13-7-17(28-20(2)3-4-20)14(21)8-15(13)25-26-19/h7-9,11-12,22H,3-6,10H2,1-2H3,(H,25,26)/t12-/m0/s1
InChIKeyGTBRPFBIOCZBAU-LBPRGKRZSA-N
XLogP2.89
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole?
The IUPAC name of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole (CID 165137133) is 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole.
What is the SMILES notation for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole?
The canonical SMILES for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole is C[C@H]1CN(c2cc(-c3n[nH]c4cc(F)c(OC5(C)CC5)cc34)ncn2)CCN1.
What is the InChIKey of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole?
The InChIKey is GTBRPFBIOCZBAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-12-10-27(6-5-22-12)18-9-16(23-11-24-18)19-13-7-17(28-20(2)3-4-20)14(21)8-15(13)25-26-19/h7-9,11-12,22H,3-6,10H2,1-2H3,(H,25,26)/t12-/m0/s1.
What are the key properties of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole?
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole has a molecular weight of 382.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole is sourced from PubChem (CID 165137133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).