2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide

C22H19N5O — CID 58763653

IUPAC2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide
SMILESNc1cc(CNc2ccccc2C(=O)Nc2cc3ccccc3cn2)ccn1
InChIInChI=1S/C22H19N5O/c23-20-11-15(9-10-24-20)13-25-19-8-4-3-7-18(19)22(28)27-21-12-16-5-1-2-6-17(16)14-26-21/h1-12,14,25H,13H2,(H2,23,24)(H,26,27,28)
InChIKeyGTPIVLSMVBEPGS-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.08
Rot. Bonds5

About 2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide

2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide (PubChem CID 58763653) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide.

Molecular Properties

Compound Name2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide
PubChem CID58763653
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide
SMILESNc1cc(CNc2ccccc2C(=O)Nc2cc3ccccc3cn2)ccn1
InChIInChI=1S/C22H19N5O/c23-20-11-15(9-10-24-20)13-25-19-8-4-3-7-18(19)22(28)27-21-12-16-5-1-2-6-17(16)14-26-21/h1-12,14,25H,13H2,(H2,23,24)(H,26,27,28)
InChIKeyGTPIVLSMVBEPGS-UHFFFAOYSA-N
XLogP4.08
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-amino-4-pyridinyl)methylamino]-N-(1-methylindazol-6-yl)benzamide
CID 68820475
N-isoquinolin-3-yl-3-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 67044182
2-[(2-amino-4-pyridinyl)methylamino]phenol
CID 105468629
N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10090622
N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide
CID 12020681
2-chloro-N-isoquinolin-3-ylbenzamide
CID 5237288
4-[(2-methylanilino)methyl]pyridin-2-amine
CID 105466971
(2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid
CID 142183963
N-(5-chloro-2-pyridinyl)-2-[(4-methylphenyl)methylamino]benzamide
CID 142082926
2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide
CID 142183950
N-[2-(aminomethyl)phenyl]-2-(pyridin-4-ylmethylamino)benzamide
CID 174430362
N-(cyclopentylmethoxy)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide
CID 44553345

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide?
The IUPAC name of 2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide (CID 58763653) is 2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide.
What is the SMILES notation for 2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide?
The canonical SMILES for 2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide is Nc1cc(CNc2ccccc2C(=O)Nc2cc3ccccc3cn2)ccn1.
What is the InChIKey of 2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide?
The InChIKey is GTPIVLSMVBEPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c23-20-11-15(9-10-24-20)13-25-19-8-4-3-7-18(19)22(28)27-21-12-16-5-1-2-6-17(16)14-26-21/h1-12,14,25H,13H2,(H2,23,24)(H,26,27,28).
What are the key properties of 2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide?
2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide has a molecular weight of 369.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide is sourced from PubChem (CID 58763653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).