2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone

C102H104N20O6S4 — CID 160675350

IUPAC2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
SMILESCC(C)N1CCC(Oc2cc(C(=O)Cc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)CC1.CN1CCC(N(C)c2cc(C(=O)Cc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)CC1.CN1CCC(Sc2cc(C(=O)Cc3cc4cc(C5=CN=C(N)C5)ccc4cn3)ccn2)CC1.Nc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(OC5CCC5)c4)cc3c2)s1
InChIInChI=1S/C27H29N5O2S.C26H28N6OS.C26H27N5OS.C23H20N4O2S/c1-17(2)32-9-6-23(7-10-32)34-26-13-18(5-8-29-26)24(33)14-22-12-21-11-19(3-4-20(21)15-30-22)25-16-31-27(28)35-25;1-31-9-6-22(7-10-31)32(2)25-13-17(5-8-28-25)23(33)14-21-12-20-11-18(3-4-19(20)15-29-21)24-16-30-26(27)34-24;1-31-8-5-23(6-9-31)33-26-13-18(4-7-28-26)24(32)14-22-11-20-10-17(2-3-19(20)15-29-22)21-12-25(27)30-16-21;24-23-27-13-21(30-23)15-4-5-16-12-26-18(9-17(16)8-15)11-20(28)14-6-7-25-22(10-14)29-19-2-1-3-19/h3-5,8,11-13,15-17,23H,6-7,9-10,14H2,1-2H3,(H2,28,31);3-5,8,11-13,15-16,22H,6-7,9-10,14H2,1-2H3,(H2,27,30);2-4,7,10-11,13,15-16,23H,5-6,8-9,12,14H2,1H3,(H2,27,30);4-10,12-13,19H,1-3,11H2,(H2,24,27)
InChIKeyRNLMWDISWWNOEK-UHFFFAOYSA-N
MW1834.36 g/mol
LogP18.34
Rot. Bonds25

About 2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone

2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone (PubChem CID 160675350) has the molecular formula C102H104N20O6S4 and a molecular weight of 1834.36 g/mol. Its IUPAC name is 2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
PubChem CID160675350
Molecular FormulaC102H104N20O6S4
Molecular Weight1834.36 g/mol
Exact Mass1832.73
IUPAC Name2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
SMILESCC(C)N1CCC(Oc2cc(C(=O)Cc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)CC1.CN1CCC(N(C)c2cc(C(=O)Cc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)CC1.CN1CCC(Sc2cc(C(=O)Cc3cc4cc(C5=CN=C(N)C5)ccc4cn3)ccn2)CC1.Nc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(OC5CCC5)c4)cc3c2)s1
InChIInChI=1S/C27H29N5O2S.C26H28N6OS.C26H27N5OS.C23H20N4O2S/c1-17(2)32-9-6-23(7-10-32)34-26-13-18(5-8-29-26)24(33)14-22-12-21-11-19(3-4-20(21)15-30-22)25-16-31-27(28)35-25;1-31-9-6-22(7-10-31)32(2)25-13-17(5-8-28-25)23(33)14-21-12-20-11-18(3-4-19(20)15-29-21)24-16-30-26(27)34-24;1-31-8-5-23(6-9-31)33-26-13-18(4-7-28-26)24(32)14-22-11-20-10-17(2-3-19(20)15-29-22)21-12-25(27)30-16-21;24-23-27-13-21(30-23)15-4-5-16-12-26-18(9-17(16)8-15)11-20(28)14-6-7-25-22(10-14)29-19-2-1-3-19/h3-5,8,11-13,15-17,23H,6-7,9-10,14H2,1-2H3,(H2,28,31);3-5,8,11-13,15-16,22H,6-7,9-10,14H2,1-2H3,(H2,27,30);2-4,7,10-11,13,15-16,23H,5-6,8-9,12,14H2,1H3,(H2,27,30);4-10,12-13,19H,1-3,11H2,(H2,24,27)
InChIKeyRNLMWDISWWNOEK-UHFFFAOYSA-N
XLogP18.34
TPSA357.93 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.36
LogP ≤ 518.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze 2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
CID 149088462
1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]-2-[2-(1,3-thiazol-5-yl)-1,6-naphthyridin-7-yl]ethanone
CID 159348994
1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158419194
1-(2-cyclobutyloxy-4-pyridinyl)-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
CID 160981198
2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
CID 147886278
1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]-2-[3-(1-methyltriazol-4-yl)-1,7-naphthyridin-6-yl]ethanone
CID 148801769
1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-(5-cyclohexyloxy-3-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 158774960
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147499444
2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid
CID 138591006
N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide
CID 166787019
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147352426
2-[6-(5-amino-1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147259200

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone (CID 160675350) is 2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone is CC(C)N1CCC(Oc2cc(C(=O)Cc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)CC1.CN1CCC(N(C)c2cc(C(=O)Cc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)CC1.CN1CCC(Sc2cc(C(=O)Cc3cc4cc(C5=CN=C(N)C5)ccc4cn3)ccn2)CC1.Nc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(OC5CCC5)c4)cc3c2)s1.
What is the InChIKey of 2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
The InChIKey is RNLMWDISWWNOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S.C26H28N6OS.C26H27N5OS.C23H20N4O2S/c1-17(2)32-9-6-23(7-10-32)34-26-13-18(5-8-29-26)24(33)14-22-12-21-11-19(3-4-20(21)15-30-22)25-16-31-27(28)35-25;1-31-9-6-22(7-10-31)32(2)25-13-17(5-8-28-25)23(33)14-21-12-20-11-18(3-4-19(20)15-29-21)24-16-30-26(27)34-24;1-31-8-5-23(6-9-31)33-26-13-18(4-7-28-26)24(32)14-22-11-20-10-17(2-3-19(20)15-29-22)21-12-25(27)30-16-21;24-23-27-13-21(30-23)15-4-5-16-12-26-18(9-17(16)8-15)11-20(28)14-6-7-25-22(10-14)29-19-2-1-3-19/h3-5,8,11-13,15-17,23H,6-7,9-10,14H2,1-2H3,(H2,28,31);3-5,8,11-13,15-16,22H,6-7,9-10,14H2,1-2H3,(H2,27,30);2-4,7,10-11,13,15-16,23H,5-6,8-9,12,14H2,1H3,(H2,27,30);4-10,12-13,19H,1-3,11H2,(H2,24,27).
What are the key properties of 2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone has a molecular weight of 1834.36 g/mol, XLogP of 18.34, 25 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone is sourced from PubChem (CID 160675350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).