4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol

C21H25FN4O — CID 158067283

IUPAC4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol
SMILESCC1=NCc2nc(-c3ccc(O)cc3F)cc(CN3CCNCC3(C)C)c21
InChIInChI=1S/C21H25FN4O/c1-13-20-14(11-26-7-6-23-12-21(26,2)3)8-18(25-19(20)10-24-13)16-5-4-15(27)9-17(16)22/h4-5,8-9,23,27H,6-7,10-12H2,1-3H3
InChIKeyFLJRGJWUWUEECE-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.10
Rot. Bonds3

About 4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol

4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol (PubChem CID 158067283) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol
PubChem CID158067283
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol
SMILESCC1=NCc2nc(-c3ccc(O)cc3F)cc(CN3CCNCC3(C)C)c21
InChIInChI=1S/C21H25FN4O/c1-13-20-14(11-26-7-6-23-12-21(26,2)3)8-18(25-19(20)10-24-13)16-5-4-15(27)9-17(16)22/h4-5,8-9,23,27H,6-7,10-12H2,1-3H3
InChIKeyFLJRGJWUWUEECE-UHFFFAOYSA-N
XLogP3.10
TPSA60.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol?
The IUPAC name of 4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol (CID 158067283) is 4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol.
What is the SMILES notation for 4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol?
The canonical SMILES for 4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol is CC1=NCc2nc(-c3ccc(O)cc3F)cc(CN3CCNCC3(C)C)c21.
What is the InChIKey of 4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol?
The InChIKey is FLJRGJWUWUEECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-13-20-14(11-26-7-6-23-12-21(26,2)3)8-18(25-19(20)10-24-13)16-5-4-15(27)9-17(16)22/h4-5,8-9,23,27H,6-7,10-12H2,1-3H3.
What are the key properties of 4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol?
4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol has a molecular weight of 368.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,2-dimethylpiperazin-1-yl)methyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-fluorophenol is sourced from PubChem (CID 158067283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).