3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole

C21H27FN6O — CID 123910700

IUPAC3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole
SMILESCc1c(F)c(OC(C)C)cc2c(-c3cc(N4CCN(C)C(C)C4)ncn3)[nH]nc12
InChIInChI=1S/C21H27FN6O/c1-12(2)29-17-8-15-20(14(4)19(17)22)25-26-21(15)16-9-18(24-11-23-16)28-7-6-27(5)13(3)10-28/h8-9,11-13H,6-7,10H2,1-5H3,(H,25,26)
InChIKeyVMWXGTNPFKVQRV-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.39
Rot. Bonds4

About 3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole

3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole (PubChem CID 123910700) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole.

Molecular Properties

Compound Name3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole
PubChem CID123910700
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole
SMILESCc1c(F)c(OC(C)C)cc2c(-c3cc(N4CCN(C)C(C)C4)ncn3)[nH]nc12
InChIInChI=1S/C21H27FN6O/c1-12(2)29-17-8-15-20(14(4)19(17)22)25-26-21(15)16-9-18(24-11-23-16)28-7-6-27(5)13(3)10-28/h8-9,11-13H,6-7,10H2,1-5H3,(H,25,26)
InChIKeyVMWXGTNPFKVQRV-UHFFFAOYSA-N
XLogP3.39
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-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 3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole?
The IUPAC name of 3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole (CID 123910700) is 3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole.
What is the SMILES notation for 3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole?
The canonical SMILES for 3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole is Cc1c(F)c(OC(C)C)cc2c(-c3cc(N4CCN(C)C(C)C4)ncn3)[nH]nc12.
What is the InChIKey of 3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole?
The InChIKey is VMWXGTNPFKVQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-12(2)29-17-8-15-20(14(4)19(17)22)25-26-21(15)16-9-18(24-11-23-16)28-7-6-27(5)13(3)10-28/h8-9,11-13H,6-7,10H2,1-5H3,(H,25,26).
What are the key properties of 3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole?
3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole has a molecular weight of 398.49 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,4-dimethylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-7-methyl-5-propan-2-yloxy-2H-indazole is sourced from PubChem (CID 123910700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).