N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine

C18H15ClN6O — CID 171404425

IUPACN-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine
SMILES[2H]C([2H])(Oc1ccc2c(Nc3cnc(Cl)nc3)nccc2c1)c1cnn(C)c1
InChIInChI=1S/C18H15ClN6O/c1-25-10-12(7-23-25)11-26-15-2-3-16-13(6-15)4-5-20-17(16)24-14-8-21-18(19)22-9-14/h2-10H,11H2,1H3,(H,20,24)/i11D2
InChIKeyMFXCZFOCXZIQMQ-ZWGOZCLVSA-N
MW368.82 g/mol
LogP3.73
Rot. Bonds5

About N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine

N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine (PubChem CID 171404425) has the molecular formula C18H15ClN6O and a molecular weight of 368.82 g/mol. Its IUPAC name is N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine
PubChem CID171404425
Molecular FormulaC18H15ClN6O
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC NameN-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine
SMILES[2H]C([2H])(Oc1ccc2c(Nc3cnc(Cl)nc3)nccc2c1)c1cnn(C)c1
InChIInChI=1S/C18H15ClN6O/c1-25-10-12(7-23-25)11-26-15-2-3-16-13(6-15)4-5-20-17(16)24-14-8-21-18(19)22-9-14/h2-10H,11H2,1H3,(H,20,24)/i11D2
InChIKeyMFXCZFOCXZIQMQ-ZWGOZCLVSA-N
XLogP3.73
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite
CID 170450675
6-[(1-methylpyrazol-3-yl)methoxy]-N-(2-methylpyrimidin-5-yl)isoquinolin-1-amine
CID 170435536
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
CID 170435958
1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline
CID 170435818
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine
CID 106542706
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
CID 170450356
N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435827
N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine
CID 170614575
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
CID 170435872

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine?
The IUPAC name of N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine (CID 171404425) is N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine.
What is the SMILES notation for N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine?
The canonical SMILES for N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine is [2H]C([2H])(Oc1ccc2c(Nc3cnc(Cl)nc3)nccc2c1)c1cnn(C)c1.
What is the InChIKey of N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine?
The InChIKey is MFXCZFOCXZIQMQ-ZWGOZCLVSA-N. The full InChI is InChI=1S/C18H15ClN6O/c1-25-10-12(7-23-25)11-26-15-2-3-16-13(6-15)4-5-20-17(16)24-14-8-21-18(19)22-9-14/h2-10H,11H2,1H3,(H,20,24)/i11D2.
What are the key properties of N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine?
N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine has a molecular weight of 368.82 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine is sourced from PubChem (CID 171404425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).