4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C46H41ClN12O2 — CID 157112625

IUPAC4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncnc3[nH]ncc23)cc1.Clc1ncnc2[nH]ncc12
InChIInChI=1S/C23H20N6O.C18H18N2O.C5H3ClN4/c1-30-15-8-6-14(7-9-15)21-20-17(16-4-2-3-5-19(16)27-20)10-11-29(21)23-18-12-26-28-22(18)24-13-25-23;1-21-13-8-6-12(7-9-13)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18;6-4-3-1-9-10-5(3)8-2-7-4/h2-9,12-13,21,27H,10-11H2,1H3,(H,24,25,26,28);2-9,17,19-20H,10-11H2,1H3;1-2H,(H,7,8,9,10)
InChIKeyAHAKUFAWRUXPJS-UHFFFAOYSA-N
MW829.37 g/mol
LogP8.41
Rot. Bonds5

About 4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 157112625) has the molecular formula C46H41ClN12O2 and a molecular weight of 829.37 g/mol. Its IUPAC name is 4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID157112625
Molecular FormulaC46H41ClN12O2
Molecular Weight829.37 g/mol
Exact Mass828.32
IUPAC Name4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncnc3[nH]ncc23)cc1.Clc1ncnc2[nH]ncc12
InChIInChI=1S/C23H20N6O.C18H18N2O.C5H3ClN4/c1-30-15-8-6-14(7-9-15)21-20-17(16-4-2-3-5-19(16)27-20)10-11-29(21)23-18-12-26-28-22(18)24-13-25-23;1-21-13-8-6-12(7-9-13)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18;6-4-3-1-9-10-5(3)8-2-7-4/h2-9,12-13,21,27H,10-11H2,1H3,(H,24,25,26,28);2-9,17,19-20H,10-11H2,1H3;1-2H,(H,7,8,9,10)
InChIKeyAHAKUFAWRUXPJS-UHFFFAOYSA-N
XLogP8.41
TPSA174.23 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.37
LogP ≤ 58.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879451
N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 162644817
3-[7-(3-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137110062
1-[1-(6-Chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 172455258
4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 136579000
N-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 118211057
N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 118211171
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[1-[[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-[(E)-prop-1-enyl]pyrazol-3-yl]-6-piperazin-1-ylpyrimidin-4-amine
CID 126732651
6-[2-[(2-fluorophenoxy)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-[4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 132035500
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridine
CID 136937356
3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 136937445
5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine
CID 136937453

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 157112625) is 4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncnc3[nH]ncc23)cc1.Clc1ncnc2[nH]ncc12.
What is the InChIKey of 4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is AHAKUFAWRUXPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O.C18H18N2O.C5H3ClN4/c1-30-15-8-6-14(7-9-15)21-20-17(16-4-2-3-5-19(16)27-20)10-11-29(21)23-18-12-26-28-22(18)24-13-25-23;1-21-13-8-6-12(7-9-13)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18;6-4-3-1-9-10-5(3)8-2-7-4/h2-9,12-13,21,27H,10-11H2,1H3,(H,24,25,26,28);2-9,17,19-20H,10-11H2,1H3;1-2H,(H,7,8,9,10).
What are the key properties of 4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 829.37 g/mol, XLogP of 8.41, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1-(4-methoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 157112625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).