1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine

C105H94N32O2S — CID 158932526

IUPAC1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine
SMILESCS(=O)(=O)Nc1ccc(Nc2cc(Nc3n[nH]c4ccccc34)c3ccccc3n2)cc1.Cc1cc(Nc2cc(Nc3ccc4cn[nH]c4c3)nc3ccccc23)n[nH]1.Cc1cc(Nc2nc(NCc3cccnc3)cc3ccccc23)n[nH]1.c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(Nc3ccc4cn[nH]c4c3)cc2c1.c1cncc(CNc2cc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c1
InChIInChI=1S/C23H20N6O2S.C22H19N7.C21H20N6.C20H17N7.C19H18N6/c1-32(30,31)29-16-12-10-15(11-13-16)24-22-14-21(17-6-2-4-8-19(17)25-22)26-23-18-7-3-5-9-20(18)27-28-23;1-2-4-17-14(3-1)9-20(24-16-8-7-15-12-23-27-18(15)10-16)25-22(17)26-21-11-19(28-29-21)13-5-6-13;1-2-6-17-16(5-1)19(25-21-10-18(26-27-21)15-7-8-15)11-20(24-17)23-13-14-4-3-9-22-12-14;1-12-8-20(27-25-12)24-18-10-19(23-16-5-3-2-4-15(16)18)22-14-7-6-13-11-21-26-17(13)9-14;1-13-9-18(25-24-13)23-19-16-7-3-2-6-15(16)10-17(22-19)21-12-14-5-4-8-20-11-14/h2-14,29H,1H3,(H3,24,25,26,27,28);1-4,7-13H,5-6H2,(H,23,27)(H3,24,25,26,28,29);1-6,9-12,15H,7-8,13H2,(H3,23,24,25,26,27);2-11H,1H3,(H,21,26)(H3,22,23,24,25,27);2-11H,12H2,1H3,(H3,21,22,23,24,25)
InChIKeyJJFZTNRSPKSFQV-UHFFFAOYSA-N
MW1868.20 g/mol
LogP23.40
Rot. Bonds26

About 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine

1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine (PubChem CID 158932526) has the molecular formula C105H94N32O2S and a molecular weight of 1868.20 g/mol. Its IUPAC name is 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine.

Molecular Properties

Compound Name1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine
PubChem CID158932526
Molecular FormulaC105H94N32O2S
Molecular Weight1868.20 g/mol
Exact Mass1866.80
IUPAC Name1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine
SMILESCS(=O)(=O)Nc1ccc(Nc2cc(Nc3n[nH]c4ccccc34)c3ccccc3n2)cc1.Cc1cc(Nc2cc(Nc3ccc4cn[nH]c4c3)nc3ccccc23)n[nH]1.Cc1cc(Nc2nc(NCc3cccnc3)cc3ccccc23)n[nH]1.c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(Nc3ccc4cn[nH]c4c3)cc2c1.c1cncc(CNc2cc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c1
InChIInChI=1S/C23H20N6O2S.C22H19N7.C21H20N6.C20H17N7.C19H18N6/c1-32(30,31)29-16-12-10-15(11-13-16)24-22-14-21(17-6-2-4-8-19(17)25-22)26-23-18-7-3-5-9-20(18)27-28-23;1-2-4-17-14(3-1)9-20(24-16-8-7-15-12-23-27-18(15)10-16)25-22(17)26-21-11-19(28-29-21)13-5-6-13;1-2-6-17-16(5-1)19(25-21-10-18(26-27-21)15-7-8-15)11-20(24-17)23-13-14-4-3-9-22-12-14;1-12-8-20(27-25-12)24-18-10-19(23-16-5-3-2-4-15(16)18)22-14-7-6-13-11-21-26-17(13)9-14;1-13-9-18(25-24-13)23-19-16-7-3-2-6-15(16)10-17(22-19)21-12-14-5-4-8-20-11-14/h2-14,29H,1H3,(H3,24,25,26,27,28);1-4,7-13H,5-6H2,(H,23,27)(H3,24,25,26,28,29);1-6,9-12,15H,7-8,13H2,(H3,23,24,25,26,27);2-11H,1H3,(H,21,26)(H3,22,23,24,25,27);2-11H,12H2,1H3,(H3,21,22,23,24,25)
InChIKeyJJFZTNRSPKSFQV-UHFFFAOYSA-N
XLogP23.40
TPSA457.46 Ų
H-Bond Donors18
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001868.20
LogP ≤ 523.40
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1026

Analyze 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine with MolForge

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Related Compounds

N-(5-cyclopropylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;5,5-difluoro-N-naphthalen-2-yl-1,4,6,7-tetrahydroindazol-3-amine;N-(5-ethylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)quinolin-3-amine
CID 160539182
2-N-(4-methyl-3-phenylphenyl)-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;2-N-phenyl-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(1H-pyrazol-5-yl)quinazolin-4-amine
CID 90706558
2-N-(4-ethyl-3-methylphenyl)-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;2-N-phenyl-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;N-(1H-pyrazol-5-yl)quinazolin-4-amine
CID 90720628
benzene;1H-indazole;bis(4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine);bis(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)
CID 90906918
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N,2-N-dimethylquinazoline-2,4-diamine;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinazoline-2,4-diamine;bis(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)
CID 91198563
7-(2,3-dihydroindol-1-yl)-6-(2,3-dihydro-1H-isoindol-1-yl)-1-(1H-indazol-3-yl)-8-indolizin-1-yl-1-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-4-isoquinolin-1-yl-5-quinolin-2-ylcinnolin-1-ium
CID 123395601
4-cyclopenta-1,4-dien-1-yl-1-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1,3-dimethyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(4-methylpiperazin-1-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-pyrrolidin-1-ylisoquinolin-6-amine
CID 157270161
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-isoquinolin-1-ylquinazolin-4-amine;N-(5-fluoro-1H-indazol-3-yl)-2-isoquinolin-1-ylquinazolin-4-amine;2-isoquinolin-1-yl-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 157333180
7H-cyclopenta[b]pyridine;ethane;1H-indene;3H-indole;1H-isoindole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[4,5-c]pyridin-4-amine);tris(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[3,2-c]pyridin-4-amine);3-phenyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[3,2-c]pyridin-4-amine;1H-pyrazole;pyridine;pyrimidine
CID 157401221
7-(3-methyl-2H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine;7-(3-methyl-2H-indazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;1-methyl-7-(3-methyl-2H-indazol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine;7-(4-pyrimidin-2-ylphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine
CID 157426910
ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine
CID 157429663
7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;ethane;3H-indole;1H-isoindole;3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,2-c]pyridin-4-amine;heptakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[3,2-c]pyridin-4-amine);bis(3-phenyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[3,2-c]pyridin-4-amine);1H-pyrazole;pyridine;bis(pyrimidine)
CID 157819547

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine?
The IUPAC name of 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine (CID 158932526) is 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine.
What is the SMILES notation for 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine?
The canonical SMILES for 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine is CS(=O)(=O)Nc1ccc(Nc2cc(Nc3n[nH]c4ccccc34)c3ccccc3n2)cc1.Cc1cc(Nc2cc(Nc3ccc4cn[nH]c4c3)nc3ccccc23)n[nH]1.Cc1cc(Nc2nc(NCc3cccnc3)cc3ccccc23)n[nH]1.c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(Nc3ccc4cn[nH]c4c3)cc2c1.c1cncc(CNc2cc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c1.
What is the InChIKey of 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine?
The InChIKey is JJFZTNRSPKSFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S.C22H19N7.C21H20N6.C20H17N7.C19H18N6/c1-32(30,31)29-16-12-10-15(11-13-16)24-22-14-21(17-6-2-4-8-19(17)25-22)26-23-18-7-3-5-9-20(18)27-28-23;1-2-4-17-14(3-1)9-20(24-16-8-7-15-12-23-27-18(15)10-16)25-22(17)26-21-11-19(28-29-21)13-5-6-13;1-2-6-17-16(5-1)19(25-21-10-18(26-27-21)15-7-8-15)11-20(24-17)23-13-14-4-3-9-22-12-14;1-12-8-20(27-25-12)24-18-10-19(23-16-5-3-2-4-15(16)18)22-14-7-6-13-11-21-26-17(13)9-14;1-13-9-18(25-24-13)23-19-16-7-3-2-6-15(16)10-17(22-19)21-12-14-5-4-8-20-11-14/h2-14,29H,1H3,(H3,24,25,26,27,28);1-4,7-13H,5-6H2,(H,23,27)(H3,24,25,26,28,29);1-6,9-12,15H,7-8,13H2,(H3,23,24,25,26,27);2-11H,1H3,(H,21,26)(H3,22,23,24,25,27);2-11H,12H2,1H3,(H3,21,22,23,24,25).
What are the key properties of 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine?
1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine has a molecular weight of 1868.20 g/mol, XLogP of 23.40, 26 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(1H-indazol-6-yl)isoquinoline-1,3-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinoline-2,4-diamine;N-[4-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]amino]phenyl]methanesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)quinoline-2,4-diamine;1-N-(5-methyl-1H-pyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)isoquinoline-1,3-diamine is sourced from PubChem (CID 158932526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).