N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine

C90H74Cl2FN23O4 — CID 159417706

IUPACN-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
SMILESCC[C@H](Nc1nccc2[nH]cnc12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)c(-c3ccccn3)nc2c1.Cc1cncnc1C(=O)N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H20FN5O.C22H17ClN6O.C22H18ClN5O2.C22H19N7/c1-2-18(29-23-22-19(11-12-26-23)27-14-28-22)20-13-15-7-6-10-17(25)21(15)24(31)30(20)16-8-4-3-5-9-16;1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15;1-13-11-24-12-25-19(13)21(29)26-14(2)20-27-17-10-6-9-16(23)18(17)22(30)28(20)15-7-4-3-5-8-15;1-13-6-7-15-10-16(19(29-18(15)9-13)17-5-3-4-8-23-17)14(2)28-22-20-21(25-11-24-20)26-12-27-22/h3-14,18H,2H2,1H3,(H,26,29)(H,27,28);2-13H,1H3,(H2,24,25,26,27,28);3-12,14H,1-2H3,(H,26,29);3-12,14H,1-2H3,(H2,24,25,26,27,28)/t18-;13-;2*14-/m0000/s1
InChIKeyLPJFYMYJTYENON-RCQMPHFYSA-N
MW1631.64 g/mol
LogP17.52
Rot. Bonds17

About N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine

N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine (PubChem CID 159417706) has the molecular formula C90H74Cl2FN23O4 and a molecular weight of 1631.64 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
PubChem CID159417706
Molecular FormulaC90H74Cl2FN23O4
Molecular Weight1631.64 g/mol
Exact Mass1629.57
IUPAC NameN-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
SMILESCC[C@H](Nc1nccc2[nH]cnc12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)c(-c3ccccn3)nc2c1.Cc1cncnc1C(=O)N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H20FN5O.C22H17ClN6O.C22H18ClN5O2.C22H19N7/c1-2-18(29-23-22-19(11-12-26-23)27-14-28-22)20-13-15-7-6-10-17(25)21(15)24(31)30(20)16-8-4-3-5-9-16;1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15;1-13-11-24-12-25-19(13)21(29)26-14(2)20-27-17-10-6-9-16(23)18(17)22(30)28(20)15-7-4-3-5-8-15;1-13-6-7-15-10-16(19(29-18(15)9-13)17-5-3-4-8-23-17)14(2)28-22-20-21(25-11-24-20)26-12-27-22/h3-14,18H,2H2,1H3,(H,26,29)(H,27,28);2-13H,1H3,(H2,24,25,26,27,28);3-12,14H,1-2H3,(H,26,29);3-12,14H,1-2H3,(H2,24,25,26,27,28)/t18-;13-;2*14-/m0000/s1
InChIKeyLPJFYMYJTYENON-RCQMPHFYSA-N
XLogP17.52
TPSA346.13 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001631.64
LogP ≤ 517.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine with MolForge

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Related Compounds

8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;7-dimethylphosphoryl-3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 172419741
[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 53251815
[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 53251816
[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 53251817
[4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 58368408
[4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 58368492
[4-[5-chloro-7-[1-(7H-purin-6-yl)propan-2-yl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 58368571
[4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 67248228
[4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 67249161
[4-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 67249331
(7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
CID 71155787
3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide
CID 129132403

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine (CID 159417706) is N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine is CC[C@H](Nc1nccc2[nH]cnc12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)c(-c3ccccn3)nc2c1.Cc1cncnc1C(=O)N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine?
The InChIKey is LPJFYMYJTYENON-RCQMPHFYSA-N. The full InChI is InChI=1S/C24H20FN5O.C22H17ClN6O.C22H18ClN5O2.C22H19N7/c1-2-18(29-23-22-19(11-12-26-23)27-14-28-22)20-13-15-7-6-10-17(25)21(15)24(31)30(20)16-8-4-3-5-9-16;1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15;1-13-11-24-12-25-19(13)21(29)26-14(2)20-27-17-10-6-9-16(23)18(17)22(30)28(20)15-7-4-3-5-8-15;1-13-6-7-15-10-16(19(29-18(15)9-13)17-5-3-4-8-23-17)14(2)28-22-20-21(25-11-24-20)26-12-27-22/h3-14,18H,2H2,1H3,(H,26,29)(H,27,28);2-13H,1H3,(H2,24,25,26,27,28);3-12,14H,1-2H3,(H,26,29);3-12,14H,1-2H3,(H2,24,25,26,27,28)/t18-;13-;2*14-/m0000/s1.
What are the key properties of N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine?
N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine has a molecular weight of 1631.64 g/mol, XLogP of 17.52, 17 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-methylpyrimidine-4-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-fluoro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 159417706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).