3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine

C52H58Cl2N16O3 — CID 159063396

IUPAC3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCCC1(C)CCN(c2cnc3c(Oc4ccnc(-c5cnn(C)c5)c4Cl)nn(Cc4ccc(OC)cc4)c3n2)CC1.Cn1cc(-c2nccc(OC3=NCc4nc(N5CCC(C)(CN)CC5)cnc43)c2Cl)cn1
InChIInChI=1S/C30H33ClN8O2.C22H25ClN8O/c1-5-30(2)11-14-38(15-12-30)24-17-33-27-28(35-24)39(18-20-6-8-22(40-4)9-7-20)36-29(27)41-23-10-13-32-26(25(23)31)21-16-34-37(3)19-21;1-22(13-24)4-7-31(8-5-22)17-11-26-20-15(29-17)10-27-21(20)32-16-3-6-25-19(18(16)23)14-9-28-30(2)12-14/h6-10,13,16-17,19H,5,11-12,14-15,18H2,1-4H3;3,6,9,11-12H,4-5,7-8,10,13,24H2,1-2H3
InChIKeyJYTFYQQSKAVVOO-UHFFFAOYSA-N
MW1026.05 g/mol
LogP8.97
Rot. Bonds12

About 3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine

3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine (PubChem CID 159063396) has the molecular formula C52H58Cl2N16O3 and a molecular weight of 1026.05 g/mol. Its IUPAC name is 3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine.

Molecular Properties

Compound Name3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine
PubChem CID159063396
Molecular FormulaC52H58Cl2N16O3
Molecular Weight1026.05 g/mol
Exact Mass1024.43
IUPAC Name3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCCC1(C)CCN(c2cnc3c(Oc4ccnc(-c5cnn(C)c5)c4Cl)nn(Cc4ccc(OC)cc4)c3n2)CC1.Cn1cc(-c2nccc(OC3=NCc4nc(N5CCC(C)(CN)CC5)cnc43)c2Cl)cn1
InChIInChI=1S/C30H33ClN8O2.C22H25ClN8O/c1-5-30(2)11-14-38(15-12-30)24-17-33-27-28(35-24)39(18-20-6-8-22(40-4)9-7-20)36-29(27)41-23-10-13-32-26(25(23)31)21-16-34-37(3)19-21;1-22(13-24)4-7-31(8-5-22)17-11-26-20-15(29-17)10-27-21(20)32-16-3-6-25-19(18(16)23)14-9-28-30(2)12-14/h6-10,13,16-17,19H,5,11-12,14-15,18H2,1-4H3;3,6,9,11-12H,4-5,7-8,10,13,24H2,1-2H3
InChIKeyJYTFYQQSKAVVOO-UHFFFAOYSA-N
XLogP8.97
TPSA203.35 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.05
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

7-[5-[(6-Ethyl-8-morpholin-4-yl-1,5-naphthyridin-3-yl)oxymethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304073
1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 134474034
(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135388214
[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
CID 135388922
US11691963, Example I-208
CID 157042522
4-[4-[5-(4-Fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-2-[[4-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 124012055
7-(2,2-difluoroethoxy)-8-[6-(3,5-difluorophenyl)-3-[[[7-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-1,5-naphthyridin-4-yl]amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
CID 143835060
N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-8-[6-(1-methylpyrazol-4-yl)-3-[[[7-(2,2,2-trifluoroethoxy)-1,5-naphthyridin-4-yl]amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-7-(2-pyrazol-1-ylethoxy)-1,5-naphthyridin-4-amine
CID 143835140
2-chloro-5-fluoropyridin-4-amine;N-(2-chloro-5-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide;4-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine
CID 158416251
7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine
CID 164558529
N-[5-tert-butyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-3-yl]-7-chloro-6-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-amine
CID 164558534
7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxy-N-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine
CID 164558560

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine?
The IUPAC name of 3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine (CID 159063396) is 3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine.
What is the SMILES notation for 3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine?
The canonical SMILES for 3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine is CCC1(C)CCN(c2cnc3c(Oc4ccnc(-c5cnn(C)c5)c4Cl)nn(Cc4ccc(OC)cc4)c3n2)CC1.Cn1cc(-c2nccc(OC3=NCc4nc(N5CCC(C)(CN)CC5)cnc43)c2Cl)cn1.
What is the InChIKey of 3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine?
The InChIKey is JYTFYQQSKAVVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O2.C22H25ClN8O/c1-5-30(2)11-14-38(15-12-30)24-17-33-27-28(35-24)39(18-20-6-8-22(40-4)9-7-20)36-29(27)41-23-10-13-32-26(25(23)31)21-16-34-37(3)19-21;1-22(13-24)4-7-31(8-5-22)17-11-26-20-15(29-17)10-27-21(20)32-16-3-6-25-19(18(16)23)14-9-28-30(2)12-14/h6-10,13,16-17,19H,5,11-12,14-15,18H2,1-4H3;3,6,9,11-12H,4-5,7-8,10,13,24H2,1-2H3.
What are the key properties of 3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine?
3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine has a molecular weight of 1026.05 g/mol, XLogP of 8.97, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-6-(4-ethyl-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;[1-[7-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine is sourced from PubChem (CID 159063396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).