N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide

C21H21ClN6O2 — CID 165160025

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)cnc3NCC3CCC(=O)N3)ccc12
InChIInChI=1S/C21H21ClN6O2/c22-14-8-17(20(25-10-14)26-11-15-2-4-18(29)28-15)21(30)27-9-12-1-3-16-13(7-12)5-6-24-19(16)23/h1,3,5-8,10,15H,2,4,9,11H2,(H2,23,24)(H,25,26)(H,27,30)(H,28,29)
InChIKeyAMDRFQXAHKKKSK-UHFFFAOYSA-N
MW424.89 g/mol
LogP2.49
Rot. Bonds6

About N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide (PubChem CID 165160025) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide
PubChem CID165160025
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)cnc3NCC3CCC(=O)N3)ccc12
InChIInChI=1S/C21H21ClN6O2/c22-14-8-17(20(25-10-14)26-11-15-2-4-18(29)28-15)21(30)27-9-12-1-3-16-13(7-12)5-6-24-19(16)23/h1,3,5-8,10,15H,2,4,9,11H2,(H2,23,24)(H,25,26)(H,27,30)(H,28,29)
InChIKeyAMDRFQXAHKKKSK-UHFFFAOYSA-N
XLogP2.49
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one
CID 167543965
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one
CID 167586054
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyridine-3-carboxamide;methane
CID 167535597
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one
CID 167544750
N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide
CID 167585958
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[4-(dimethylamino)anilino]pyridine-3-carboxamide
CID 165160029
5-amino-2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide
CID 114045997
N-[(1-aminoisoquinolin-6-yl)methyl]-5-(2-methoxyphenyl)pyridine-3-carboxamide;methane
CID 167652755
N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide;hydrochloride
CID 140710996
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393210
bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride
CID 162055214

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide (CID 165160025) is N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide is Nc1nccc2cc(CNC(=O)c3cc(Cl)cnc3NCC3CCC(=O)N3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide?
The InChIKey is AMDRFQXAHKKKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c22-14-8-17(20(25-10-14)26-11-15-2-4-18(29)28-15)21(30)27-9-12-1-3-16-13(7-12)5-6-24-19(16)23/h1,3,5-8,10,15H,2,4,9,11H2,(H2,23,24)(H,25,26)(H,27,30)(H,28,29).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 2.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 165160025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).