N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide

C96H98N18O9S — CID 161413834

IUPACN-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
SMILESCc1ncc(-c2cccc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(N3CCOCC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(N3CCN(C)CC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(NC3CCCCC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C35H35N5O5S.C31H32N6O2.C30H31N7O2/c1-23(37-34(41)33-24(2)36-21-29(38-33)26-10-7-9-25(19-26)22-46(3,43)44)31-20-27-11-8-14-30(39-15-17-45-18-16-39)32(27)35(42)40(31)28-12-5-4-6-13-28;1-20(33-30(38)27-21(2)35-36-18-10-17-32-29(27)36)26-19-22-11-9-16-25(34-23-12-5-3-6-13-23)28(22)31(39)37(26)24-14-7-4-8-15-24;1-20(32-29(38)26-21(2)33-36-14-8-13-31-28(26)36)25-19-22-9-7-12-24(35-17-15-34(3)16-18-35)27(22)30(39)37(25)23-10-5-4-6-11-23/h4-14,19-21,23H,15-18,22H2,1-3H3,(H,37,41);4,7-11,14-20,23,34H,3,5-6,12-13H2,1-2H3,(H,33,38);4-14,19-20H,15-18H2,1-3H3,(H,32,38)/t23-;2*20-/m000/s1
InChIKeyVVUZDMYFOMDJRO-PKOXNQSISA-N
MW1680.02 g/mol
LogP13.79
Rot. Bonds19

About N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide

N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide (PubChem CID 161413834) has the molecular formula C96H98N18O9S and a molecular weight of 1680.02 g/mol. Its IUPAC name is N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
PubChem CID161413834
Molecular FormulaC96H98N18O9S
Molecular Weight1680.02 g/mol
Exact Mass1678.75
IUPAC NameN-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
SMILESCc1ncc(-c2cccc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(N3CCOCC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(N3CCN(C)CC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(NC3CCCCC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C35H35N5O5S.C31H32N6O2.C30H31N7O2/c1-23(37-34(41)33-24(2)36-21-29(38-33)26-10-7-9-25(19-26)22-46(3,43)44)31-20-27-11-8-14-30(39-15-17-45-18-16-39)32(27)35(42)40(31)28-12-5-4-6-13-28;1-20(33-30(38)27-21(2)35-36-18-10-17-32-29(27)36)26-19-22-11-9-16-25(34-23-12-5-3-6-13-23)28(22)31(39)37(26)24-14-7-4-8-15-24;1-20(32-29(38)26-21(2)33-36-14-8-13-31-28(26)36)25-19-22-9-7-12-24(35-17-15-34(3)16-18-35)27(22)30(39)37(25)23-10-5-4-6-11-23/h4-14,19-21,23H,15-18,22H2,1-3H3,(H,37,41);4,7-11,14-20,23,34H,3,5-6,12-13H2,1-2H3,(H,33,38);4-14,19-20H,15-18H2,1-3H3,(H,32,38)/t23-;2*20-/m000/s1
InChIKeyVVUZDMYFOMDJRO-PKOXNQSISA-N
XLogP13.79
TPSA304.58 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.02
LogP ≤ 513.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123798062
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
2-amino-N-[(1R)-1-[8-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 153368701
2-methyl-N-[(1S)-1-[8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118441690
N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]-6-[3-(cyclopropylsulfamoyl)phenyl]-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-cyclopropyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2,5-dimethyl-N-[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158001986
N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032093
2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031776
N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032012
2-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032008
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168899927
2-amino-N-[(1R)-1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003666
2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031982

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide (CID 161413834) is N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide is Cc1ncc(-c2cccc(CS(C)(=O)=O)c2)nc1C(=O)N[C@@H](C)c1cc2cccc(N3CCOCC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(N3CCN(C)CC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(NC3CCCCC3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide?
The InChIKey is VVUZDMYFOMDJRO-PKOXNQSISA-N. The full InChI is InChI=1S/C35H35N5O5S.C31H32N6O2.C30H31N7O2/c1-23(37-34(41)33-24(2)36-21-29(38-33)26-10-7-9-25(19-26)22-46(3,43)44)31-20-27-11-8-14-30(39-15-17-45-18-16-39)32(27)35(42)40(31)28-12-5-4-6-13-28;1-20(33-30(38)27-21(2)35-36-18-10-17-32-29(27)36)26-19-22-11-9-16-25(34-23-12-5-3-6-13-23)28(22)31(39)37(26)24-14-7-4-8-15-24;1-20(32-29(38)26-21(2)33-36-14-8-13-31-28(26)36)25-19-22-9-7-12-24(35-17-15-34(3)16-18-35)27(22)30(39)37(25)23-10-5-4-6-11-23/h4-14,19-21,23H,15-18,22H2,1-3H3,(H,37,41);4,7-11,14-20,23,34H,3,5-6,12-13H2,1-2H3,(H,33,38);4-14,19-20H,15-18H2,1-3H3,(H,32,38)/t23-;2*20-/m000/s1.
What are the key properties of N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide?
N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide has a molecular weight of 1680.02 g/mol, XLogP of 13.79, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-methyl-6-[3-(methylsulfonylmethyl)phenyl]-N-[(1S)-1-(8-morpholin-4-yl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 161413834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).