(3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate

C21H19FN6O2 — CID 146463747

IUPAC(3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate
SMILESCc1c(N)cncc1-c1cc2cc(NC(=O)OC3CC(C#N)C3)ncc2c(N)c1F
InChIInChI=1S/C21H19FN6O2/c1-10-15(7-26-9-17(10)24)14-4-12-5-18(27-8-16(12)20(25)19(14)22)28-21(29)30-13-2-11(3-13)6-23/h4-5,7-9,11,13H,2-3,24-25H2,1H3,(H,27,28,29)
InChIKeyADOJKSIOZWQGLM-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.76
Rot. Bonds3

About (3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate

(3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate (PubChem CID 146463747) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is (3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name(3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate
PubChem CID146463747
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name(3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate
SMILESCc1c(N)cncc1-c1cc2cc(NC(=O)OC3CC(C#N)C3)ncc2c(N)c1F
InChIInChI=1S/C21H19FN6O2/c1-10-15(7-26-9-17(10)24)14-4-12-5-18(27-8-16(12)20(25)19(14)22)28-21(29)30-13-2-11(3-13)6-23/h4-5,7-9,11,13H,2-3,24-25H2,1H3,(H,27,28,29)
InChIKeyADOJKSIOZWQGLM-UHFFFAOYSA-N
XLogP3.76
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate?
The IUPAC name of (3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate (CID 146463747) is (3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate.
What is the SMILES notation for (3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate?
The canonical SMILES for (3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate is Cc1c(N)cncc1-c1cc2cc(NC(=O)OC3CC(C#N)C3)ncc2c(N)c1F.
What is the InChIKey of (3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate?
The InChIKey is ADOJKSIOZWQGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-10-15(7-26-9-17(10)24)14-4-12-5-18(27-8-16(12)20(25)19(14)22)28-21(29)30-13-2-11(3-13)6-23/h4-5,7-9,11,13H,2-3,24-25H2,1H3,(H,27,28,29).
What are the key properties of (3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate?
(3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate has a molecular weight of 406.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanocyclobutyl) N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamate is sourced from PubChem (CID 146463747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).