N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide

C21H20IN7OS — CID 166787144

IUPACN-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide
SMILESCN(I)CCNc1cc(C(=O)Nc2cc3cc(-c4cnc(N)s4)ccc3cn2)ccn1
InChIInChI=1S/C21H20IN7OS/c1-29(22)7-6-25-18-9-14(4-5-24-18)20(30)28-19-10-16-8-13(2-3-15(16)11-26-19)17-12-27-21(23)31-17/h2-5,8-12H,6-7H2,1H3,(H2,23,27)(H,24,25)(H,26,28,30)
InChIKeyKLRWKSMQYCGDTF-UHFFFAOYSA-N
MW545.41 g/mol
LogP4.28
Rot. Bonds7

About N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide

N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide (PubChem CID 166787144) has the molecular formula C21H20IN7OS and a molecular weight of 545.41 g/mol. Its IUPAC name is N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide
PubChem CID166787144
Molecular FormulaC21H20IN7OS
Molecular Weight545.41 g/mol
Exact Mass545.05
IUPAC NameN-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide
SMILESCN(I)CCNc1cc(C(=O)Nc2cc3cc(-c4cnc(N)s4)ccc3cn2)ccn1
InChIInChI=1S/C21H20IN7OS/c1-29(22)7-6-25-18-9-14(4-5-24-18)20(30)28-19-10-16-8-13(2-3-15(16)11-26-19)17-12-27-21(23)31-17/h2-5,8-12H,6-7H2,1H3,(H2,23,27)(H,24,25)(H,26,28,30)
InChIKeyKLRWKSMQYCGDTF-UHFFFAOYSA-N
XLogP4.28
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.41
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 158242384
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide
CID 145392365
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide
CID 166786891
N-[3-(2-amino-1,3-thiazol-5-yl)-1,7-naphthyridin-6-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138589244
2-[2-(dimethylamino)ethylamino]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide
CID 138587369
2-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-4-carboxamide
CID 109167778
5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
CID 166786936
2-[2-(dimethylamino)ethylamino]-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138588973
1-methyl-1-(1-methylpiperidin-4-yl)-3-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]urea
CID 138579897
N-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylacetamide
CID 166955080
N-[2-(dimethylamino)-2-methylpropyl]-2-(propylamino)pyridine-4-carboxamide
CID 62177285
N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane
CID 145392832

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide?
The IUPAC name of N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide (CID 166787144) is N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide?
The canonical SMILES for N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide is CN(I)CCNc1cc(C(=O)Nc2cc3cc(-c4cnc(N)s4)ccc3cn2)ccn1.
What is the InChIKey of N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide?
The InChIKey is KLRWKSMQYCGDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN7OS/c1-29(22)7-6-25-18-9-14(4-5-24-18)20(30)28-19-10-16-8-13(2-3-15(16)11-26-19)17-12-27-21(23)31-17/h2-5,8-12H,6-7H2,1H3,(H2,23,27)(H,24,25)(H,26,28,30).
What are the key properties of N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide?
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide has a molecular weight of 545.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide is sourced from PubChem (CID 166787144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).