4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate

C88H69N13O7S — CID 161176436

IUPAC4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1cc(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c12.NCCn1cc(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c12.O=c1c(-c2ccc3ncccc3c2)cn(CCO)c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIInChI=1S/C30H24N4O4S.C29H23N5O.C29H22N4O2/c1-39(36,37)38-18-17-33-20-25(23-14-15-26-24(19-23)13-8-16-31-26)30(35)34-29(33)27(21-9-4-2-5-10-21)28(32-34)22-11-6-3-7-12-22;30-15-17-33-19-24(22-13-14-25-23(18-22)12-7-16-31-25)29(35)34-28(33)26(20-8-3-1-4-9-20)27(32-34)21-10-5-2-6-11-21;34-17-16-32-19-24(22-13-14-25-23(18-22)12-7-15-30-25)29(35)33-28(32)26(20-8-3-1-4-9-20)27(31-33)21-10-5-2-6-11-21/h2-16,19-20H,17-18H2,1H3;1-14,16,18-19H,15,17,30H2;1-15,18-19,34H,16-17H2
InChIKeyURWJGBDSTFHVIR-UHFFFAOYSA-N
MW1452.67 g/mol
LogP15.06
Rot. Bonds17

About 4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate

4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate (PubChem CID 161176436) has the molecular formula C88H69N13O7S and a molecular weight of 1452.67 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate
PubChem CID161176436
Molecular FormulaC88H69N13O7S
Molecular Weight1452.67 g/mol
Exact Mass1451.52
IUPAC Name4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1cc(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c12.NCCn1cc(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c12.O=c1c(-c2ccc3ncccc3c2)cn(CCO)c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIInChI=1S/C30H24N4O4S.C29H23N5O.C29H22N4O2/c1-39(36,37)38-18-17-33-20-25(23-14-15-26-24(19-23)13-8-16-31-26)30(35)34-29(33)27(21-9-4-2-5-10-21)28(32-34)22-11-6-3-7-12-22;30-15-17-33-19-24(22-13-14-25-23(18-22)12-7-16-31-25)29(35)34-28(33)26(20-8-3-1-4-9-20)27(32-34)21-10-5-2-6-11-21;34-17-16-32-19-24(22-13-14-25-23(18-22)12-7-15-30-25)29(35)33-28(32)26(20-8-3-1-4-9-20)27(31-33)21-10-5-2-6-11-21/h2-16,19-20H,17-18H2,1H3;1-14,16,18-19H,15,17,30H2;1-15,18-19,34H,16-17H2
InChIKeyURWJGBDSTFHVIR-UHFFFAOYSA-N
XLogP15.06
TPSA246.19 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.67
LogP ≤ 515.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one
CID 134347318
3-bromo-5-methyl-2-phenyl-6-quinolin-6-yl-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 140853476
5-(chloromethyl)-2,3-diphenyl-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyridin-7-one
CID 148783799
2-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one;4-(2-hydroxyethyl)-2-phenylpyrido[2,3-b]pyrazin-3-one
CID 157166412
2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate
CID 58544885
2-(5-amino-3-quinolin-6-ylpyrazol-1-yl)ethanol
CID 62875714
5-(methylaminomethyl)-2,3-diphenyl-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyridin-7-one
CID 153189042
1-methyl-2-quinolin-6-ylimidazol-4-ol
CID 106952318
2-[6-[2-(3-amino-5-phenyl-6-quinolin-6-ylpyrazin-2-yl)oxyethyl]-2-pyridinyl]propan-2-ol
CID 154658300
2-aminoacetic acid;2-[1-(2-hydroxyethyl)imidazol-2-yl]acetic acid;quinoline
CID 174828962
3-[3-[3-(2-hydroxyethyl)-5-phenylimidazol-4-yl]indol-1-yl]propanamide
CID 50972954
3-methyl-6-phenyl-5-quinolin-6-ylpyrazin-2-amine
CID 137430865

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate?
The IUPAC name of 4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate (CID 161176436) is 4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate.
What is the SMILES notation for 4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate?
The canonical SMILES for 4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate is CS(=O)(=O)OCCn1cc(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c12.NCCn1cc(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c12.O=c1c(-c2ccc3ncccc3c2)cn(CCO)c2c(-c3ccccc3)c(-c3ccccc3)nn12.
What is the InChIKey of 4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate?
The InChIKey is URWJGBDSTFHVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4S.C29H23N5O.C29H22N4O2/c1-39(36,37)38-18-17-33-20-25(23-14-15-26-24(19-23)13-8-16-31-26)30(35)34-29(33)27(21-9-4-2-5-10-21)28(32-34)22-11-6-3-7-12-22;30-15-17-33-19-24(22-13-14-25-23(18-22)12-7-16-31-25)29(35)34-28(33)26(20-8-3-1-4-9-20)27(32-34)21-10-5-2-6-11-21;34-17-16-32-19-24(22-13-14-25-23(18-22)12-7-15-30-25)29(35)33-28(32)26(20-8-3-1-4-9-20)27(31-33)21-10-5-2-6-11-21/h2-16,19-20H,17-18H2,1H3;1-14,16,18-19H,15,17,30H2;1-15,18-19,34H,16-17H2.
What are the key properties of 4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate?
4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate has a molecular weight of 1452.67 g/mol, XLogP of 15.06, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;4-(2-hydroxyethyl)-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-7-one;2-(7-oxo-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-4-yl)ethyl methanesulfonate is sourced from PubChem (CID 161176436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).