[8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid

C22H24FN5O3 — CID 146465003

IUPAC[8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid
SMILESCNc1cncc(-c2cc3cc(N(C(=O)O)C4CC(C)(O)C4)ncc3c(N)c2F)c1C
InChIInChI=1S/C22H24FN5O3/c1-11-15(8-26-10-17(11)25-3)14-4-12-5-18(27-9-16(12)20(24)19(14)23)28(21(29)30)13-6-22(2,31)7-13/h4-5,8-10,13,25,31H,6-7,24H2,1-3H3,(H,29,30)
InChIKeyJDEHFXZTABTTJM-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.77
Rot. Bonds4

About [8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid

[8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid (PubChem CID 146465003) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is [8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid.

Molecular Properties

Compound Name[8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid
PubChem CID146465003
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name[8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid
SMILESCNc1cncc(-c2cc3cc(N(C(=O)O)C4CC(C)(O)C4)ncc3c(N)c2F)c1C
InChIInChI=1S/C22H24FN5O3/c1-11-15(8-26-10-17(11)25-3)14-4-12-5-18(27-9-16(12)20(24)19(14)23)28(21(29)30)13-6-22(2,31)7-13/h4-5,8-10,13,25,31H,6-7,24H2,1-3H3,(H,29,30)
InChIKeyJDEHFXZTABTTJM-UHFFFAOYSA-N
XLogP3.77
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid?
The IUPAC name of [8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid (CID 146465003) is [8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid.
What is the SMILES notation for [8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid?
The canonical SMILES for [8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid is CNc1cncc(-c2cc3cc(N(C(=O)O)C4CC(C)(O)C4)ncc3c(N)c2F)c1C.
What is the InChIKey of [8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid?
The InChIKey is JDEHFXZTABTTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-11-15(8-26-10-17(11)25-3)14-4-12-5-18(27-9-16(12)20(24)19(14)23)28(21(29)30)13-6-22(2,31)7-13/h4-5,8-10,13,25,31H,6-7,24H2,1-3H3,(H,29,30).
What are the key properties of [8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid?
[8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid has a molecular weight of 425.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-amino-7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-(3-hydroxy-3-methylcyclobutyl)carbamic acid is sourced from PubChem (CID 146465003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).