3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide

C22H20ClN5O — CID 73386864

IUPAC3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide
SMILESCN(C)C(=O)c1ccc(Nc2cc3c(-c4cnn(C)c4)cccc3cn2)c(Cl)c1
InChIInChI=1S/C22H20ClN5O/c1-27(2)22(29)14-7-8-20(19(23)9-14)26-21-10-18-15(11-24-21)5-4-6-17(18)16-12-25-28(3)13-16/h4-13H,1-3H3,(H,24,26)
InChIKeyMJFXYHVYPLOYDI-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.73
Rot. Bonds4

About 3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide

3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide (PubChem CID 73386864) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide.

Molecular Properties

Compound Name3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide
PubChem CID73386864
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide
SMILESCN(C)C(=O)c1ccc(Nc2cc3c(-c4cnn(C)c4)cccc3cn2)c(Cl)c1
InChIInChI=1S/C22H20ClN5O/c1-27(2)22(29)14-7-8-20(19(23)9-14)26-21-10-18-15(11-24-21)5-4-6-17(18)16-12-25-28(3)13-16/h4-13H,1-3H3,(H,24,26)
InChIKeyMJFXYHVYPLOYDI-UHFFFAOYSA-N
XLogP4.73
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide?
The IUPAC name of 3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide (CID 73386864) is 3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide.
What is the SMILES notation for 3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide?
The canonical SMILES for 3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide is CN(C)C(=O)c1ccc(Nc2cc3c(-c4cnn(C)c4)cccc3cn2)c(Cl)c1.
What is the InChIKey of 3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide?
The InChIKey is MJFXYHVYPLOYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-27(2)22(29)14-7-8-20(19(23)9-14)26-21-10-18-15(11-24-21)5-4-6-17(18)16-12-25-28(3)13-16/h4-13H,1-3H3,(H,24,26).
What are the key properties of 3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide?
3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide has a molecular weight of 405.89 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide is sourced from PubChem (CID 73386864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).