bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C119H98Cl5N29O7 — CID 161154470

IUPACbis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.C[C@H](Nc1ncnc2[nH]cc(C(N)=O)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.Cc1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C25H21ClN6O2.C24H19ClN6O2.C24H20ClN5O.2C23H19ClN6O/c1-14(31-23-21-17(24(33)27-2)12-28-22(21)29-13-30-23)19-11-15-7-6-10-18(26)20(15)25(34)32(19)16-8-4-3-5-9-16;1-13(30-23-20-16(21(26)32)11-27-22(20)28-12-29-23)18-10-14-6-5-9-17(25)19(14)24(33)31(18)15-7-3-2-4-8-15;1-14-12-26-22-20(14)23(28-13-27-22)29-15(2)19-11-16-7-6-10-18(25)21(16)24(31)30(19)17-8-4-3-5-9-17;2*1-13(27-21-19-14(2)28-29-22(19)26-12-25-21)18-11-15-7-6-10-17(24)20(15)23(31)30(18)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,27,33)(H2,28,29,30,31);2-13H,1H3,(H2,26,32)(H2,27,28,29,30);3-13,15H,1-2H3,(H2,26,27,28,29);2*3-13H,1-2H3,(H2,25,26,27,28,29)/t14-;13-;15-;2*13-/m00000/s1
InChIKeyUPCNOMHTNXSLPS-JQFGAVAPSA-N
MW2223.55 g/mol
LogP23.62
Rot. Bonds22

About bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 161154470) has the molecular formula C119H98Cl5N29O7 and a molecular weight of 2223.55 g/mol. Its IUPAC name is bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Namebis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID161154470
Molecular FormulaC119H98Cl5N29O7
Molecular Weight2223.55 g/mol
Exact Mass2219.66
IUPAC Namebis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCNC(=O)c1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.C[C@H](Nc1ncnc2[nH]cc(C(N)=O)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.Cc1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C25H21ClN6O2.C24H19ClN6O2.C24H20ClN5O.2C23H19ClN6O/c1-14(31-23-21-17(24(33)27-2)12-28-22(21)29-13-30-23)19-11-15-7-6-10-18(26)20(15)25(34)32(19)16-8-4-3-5-9-16;1-13(30-23-20-16(21(26)32)11-27-22(20)28-12-29-23)18-10-14-6-5-9-17(25)19(14)24(33)31(18)15-7-3-2-4-8-15;1-14-12-26-22-20(14)23(28-13-27-22)29-15(2)19-11-16-7-6-10-18(25)21(16)24(31)30(19)17-8-4-3-5-9-17;2*1-13(27-21-19-14(2)28-29-22(19)26-12-25-21)18-11-15-7-6-10-17(24)20(15)23(31)30(18)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,27,33)(H2,28,29,30,31);2-13H,1H3,(H2,26,32)(H2,27,28,29,30);3-13,15H,1-2H3,(H2,26,27,28,29);2*3-13H,1-2H3,(H2,25,26,27,28,29)/t14-;13-;15-;2*13-/m00000/s1
InChIKeyUPCNOMHTNXSLPS-JQFGAVAPSA-N
XLogP23.62
TPSA475.97 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002223.55
LogP ≤ 523.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 161154470) is bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is CNC(=O)c1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.C[C@H](Nc1ncnc2[nH]cc(C(N)=O)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.Cc1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.
What is the InChIKey of bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is UPCNOMHTNXSLPS-JQFGAVAPSA-N. The full InChI is InChI=1S/C25H21ClN6O2.C24H19ClN6O2.C24H20ClN5O.2C23H19ClN6O/c1-14(31-23-21-17(24(33)27-2)12-28-22(21)29-13-30-23)19-11-15-7-6-10-18(26)20(15)25(34)32(19)16-8-4-3-5-9-16;1-13(30-23-20-16(21(26)32)11-27-22(20)28-12-29-23)18-10-14-6-5-9-17(25)19(14)24(33)31(18)15-7-3-2-4-8-15;1-14-12-26-22-20(14)23(28-13-27-22)29-15(2)19-11-16-7-6-10-18(25)21(16)24(31)30(19)17-8-4-3-5-9-17;2*1-13(27-21-19-14(2)28-29-22(19)26-12-25-21)18-11-15-7-6-10-17(24)20(15)23(31)30(18)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,27,33)(H2,28,29,30,31);2-13H,1H3,(H2,26,32)(H2,27,28,29,30);3-13,15H,1-2H3,(H2,26,27,28,29);2*3-13H,1-2H3,(H2,25,26,27,28,29)/t14-;13-;15-;2*13-/m00000/s1.
What are the key properties of bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 2223.55 g/mol, XLogP of 23.62, 22 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 161154470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).