2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid

C58H54BClN16O6 — CID 158361529

IUPAC2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid
SMILESCCn1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.CCn1cc(B(O)O)cn1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H26N8O2.C24H19ClN6O2.C5H9BN2O2/c1-3-35-17-20(16-32-35)22-12-7-9-19-15-23(37(29(39)24(19)22)21-10-5-4-6-11-21)18(2)33-28(38)25-26(30)34-36-14-8-13-31-27(25)36;1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-2-8-4-5(3-7-8)6(9)10/h4-18H,3H2,1-2H3,(H2,30,34)(H,33,38);2-14H,1H3,(H2,26,29)(H,28,32);3-4,9-10H,2H2,1H3/t18-;14-;/m00./s1
InChIKeyGTNHRSATEBMKED-LOSRQRRDSA-N
MW1117.44 g/mol
LogP6.33
Rot. Bonds12

About 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid

2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid (PubChem CID 158361529) has the molecular formula C58H54BClN16O6 and a molecular weight of 1117.44 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid
PubChem CID158361529
Molecular FormulaC58H54BClN16O6
Molecular Weight1117.44 g/mol
Exact Mass1116.42
IUPAC Name2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid
SMILESCCn1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.CCn1cc(B(O)O)cn1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H26N8O2.C24H19ClN6O2.C5H9BN2O2/c1-3-35-17-20(16-32-35)22-12-7-9-19-15-23(37(29(39)24(19)22)21-10-5-4-6-11-21)18(2)33-28(38)25-26(30)34-36-14-8-13-31-27(25)36;1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-2-8-4-5(3-7-8)6(9)10/h4-18H,3H2,1-2H3,(H2,30,34)(H,33,38);2-14H,1H3,(H2,26,29)(H,28,32);3-4,9-10H,2H2,1H3/t18-;14-;/m00./s1
InChIKeyGTNHRSATEBMKED-LOSRQRRDSA-N
XLogP6.33
TPSA290.72 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.44
LogP ≤ 56.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid?
The IUPAC name of 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid (CID 158361529) is 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid.
What is the SMILES notation for 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid?
The canonical SMILES for 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid is CCn1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.CCn1cc(B(O)O)cn1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid?
The InChIKey is GTNHRSATEBMKED-LOSRQRRDSA-N. The full InChI is InChI=1S/C29H26N8O2.C24H19ClN6O2.C5H9BN2O2/c1-3-35-17-20(16-32-35)22-12-7-9-19-15-23(37(29(39)24(19)22)21-10-5-4-6-11-21)18(2)33-28(38)25-26(30)34-36-14-8-13-31-27(25)36;1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-2-8-4-5(3-7-8)6(9)10/h4-18H,3H2,1-2H3,(H2,30,34)(H,33,38);2-14H,1H3,(H2,26,29)(H,28,32);3-4,9-10H,2H2,1H3/t18-;14-;/m00./s1.
What are the key properties of 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid?
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid has a molecular weight of 1117.44 g/mol, XLogP of 6.33, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(1-ethylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-ethylpyrazol-4-yl)boronic acid is sourced from PubChem (CID 158361529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).