2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine

C58H61FN16O4 — CID 160509171

IUPAC2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine
SMILESCN1CCNCC1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(N3CCN(C)CC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H30N8O2.C24H19FN6O2.C5H12N2/c1-19(32-28(38)25-26(30)33-36-13-7-12-31-27(25)36)23-18-20-8-6-11-22(35-16-14-34(2)15-17-35)24(20)29(39)37(23)21-9-4-3-5-10-21;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;1-7-4-2-6-3-5-7/h3-13,18-19H,14-17H2,1-2H3,(H2,30,33)(H,32,38);2-14H,1H3,(H2,26,29)(H,28,32);6H,2-5H2,1H3/t19-;14-;/m00./s1
InChIKeyQSUUIXSYLSYVQS-OHJBANLZSA-N
MW1065.23 g/mol
LogP5.63
Rot. Bonds9

About 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine

2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine (PubChem CID 160509171) has the molecular formula C58H61FN16O4 and a molecular weight of 1065.23 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine
PubChem CID160509171
Molecular FormulaC58H61FN16O4
Molecular Weight1065.23 g/mol
Exact Mass1064.50
IUPAC Name2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine
SMILESCN1CCNCC1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(N3CCN(C)CC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H30N8O2.C24H19FN6O2.C5H12N2/c1-19(32-28(38)25-26(30)33-36-13-7-12-31-27(25)36)23-18-20-8-6-11-22(35-16-14-34(2)15-17-35)24(20)29(39)37(23)21-9-4-3-5-10-21;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;1-7-4-2-6-3-5-7/h3-13,18-19H,14-17H2,1-2H3,(H2,30,33)(H,32,38);2-14H,1H3,(H2,26,29)(H,28,32);6H,2-5H2,1H3/t19-;14-;/m00./s1
InChIKeyQSUUIXSYLSYVQS-OHJBANLZSA-N
XLogP5.63
TPSA236.37 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.23
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine?
The IUPAC name of 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine (CID 160509171) is 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine.
What is the SMILES notation for 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine?
The canonical SMILES for 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine is CN1CCNCC1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(N3CCN(C)CC3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine?
The InChIKey is QSUUIXSYLSYVQS-OHJBANLZSA-N. The full InChI is InChI=1S/C29H30N8O2.C24H19FN6O2.C5H12N2/c1-19(32-28(38)25-26(30)33-36-13-7-12-31-27(25)36)23-18-20-8-6-11-22(35-16-14-34(2)15-17-35)24(20)29(39)37(23)21-9-4-3-5-10-21;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;1-7-4-2-6-3-5-7/h3-13,18-19H,14-17H2,1-2H3,(H2,30,33)(H,32,38);2-14H,1H3,(H2,26,29)(H,28,32);6H,2-5H2,1H3/t19-;14-;/m00./s1.
What are the key properties of 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine?
2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine has a molecular weight of 1065.23 g/mol, XLogP of 5.63, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperazine is sourced from PubChem (CID 160509171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).