3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate

C92H94Cl4N34O6 — CID 158446182

About 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate

3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 158446182) has the molecular formula C92H94Cl4N34O6 and a molecular weight of 1913.81 g/mol. Its IUPAC name is 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate
• PubChem CID: 158446182
• Molecular Formula: C92H94Cl4N34O6
• Molecular Weight: 1913.81 g/mol
• Exact Mass: 1910.68
• IUPAC Name: 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate
• SMILES: CCCCOC(=O)c1nc(-c2c(N)ncnc2N[C@@H](CC)c2cc3cccc(Cl)c3c(=O)n2C2CC2)nn1C.CC[C@H](Nc1ncnc(N)c1-c1nnn(C)n1)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1ncnc(N)c1-c1ncn(C)n1)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1ncnc(N)c1-c1nnn(C)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H31ClN8O3.C23H20ClN9O.C21H22ClN9O.C21H21ClN8O/c1-4-6-12-39-27(38)25-33-24(34-35(25)3)21-22(29)30-14-31-23(21)32-18(5-2)19-13-15-8-7-9-17(28)20(15)26(37)36(19)16-10-11-16;1-13(28-21-19(20(25)26-12-27-21)22-29-31-32(2)30-22)17-11-14-7-6-10-16(24)18(14)23(34)33(17)15-8-4-3-5-9-15;1-3-14(26-19-17(18(23)24-10-25-19)20-27-29-30(2)28-20)15-9-11-5-4-6-13(22)16(11)21(32)31(15)12-7-8-12;1-11(27-19-17(18(23)24-9-25-19)20-26-10-29(2)28-20)15-8-12-4-3-5-14(22)16(12)21(31)30(15)13-6-7-13/h7-9,13-14,16,18H,4-6,10-12H2,1-3H3,(H3,29,30,31,32);3-13H,1-2H3,(H3,25,26,27,28);4-6,9-10,12,14H,3,7-8H2,1-2H3,(H3,23,24,25,26);3-5,8-11,13H,6-7H2,1-2H3,(H3,23,24,25,27)/t18-;13-;14-;11-/m0000/s1
• InChIKey: HDKPOMMOKCSYMZ-FCFLVISQSA-N
• XLogP: 14.50
• TPSA: 518.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1913.81
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate?

The IUPAC name of 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate (CID 158446182) is 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate?

The canonical SMILES for 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate is CCCCOC(=O)c1nc(-c2c(N)ncnc2N[C@@H](CC)c2cc3cccc(Cl)c3c(=O)n2C2CC2)nn1C.CC[C@H](Nc1ncnc(N)c1-c1nnn(C)n1)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1ncnc(N)c1-c1ncn(C)n1)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1ncnc(N)c1-c1nnn(C)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate?

The InChIKey is HDKPOMMOKCSYMZ-FCFLVISQSA-N. The full InChI is InChI=1S/C27H31ClN8O3.C23H20ClN9O.C21H22ClN9O.C21H21ClN8O/c1-4-6-12-39-27(38)25-33-24(34-35(25)3)21-22(29)30-14-31-23(21)32-18(5-2)19-13-15-8-7-9-17(28)20(15)26(37)36(19)16-10-11-16;1-13(28-21-19(20(25)26-12-27-21)22-29-31-32(2)30-22)17-11-14-7-6-10-16(24)18(14)23(34)33(17)15-8-4-3-5-9-15;1-3-14(26-19-17(18(23)24-10-25-19)20-27-29-30(2)28-20)15-9-11-5-4-6-13(22)16(11)21(32)31(15)12-7-8-12;1-11(27-19-17(18(23)24-9-25-19)20-26-10-29(2)28-20)15-8-12-4-3-5-14(22)16(12)21(31)30(15)13-6-7-13/h7-9,13-14,16,18H,4-6,10-12H2,1-3H3,(H3,29,30,31,32);3-13H,1-2H3,(H3,25,26,27,28);4-6,9-10,12,14H,3,7-8H2,1-2H3,(H3,23,24,25,26);3-5,8-11,13H,6-7H2,1-2H3,(H3,23,24,25,27)/t18-;13-;14-;11-/m0000/s1.

What are the key properties of 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate?

3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 1913.81 g/mol, XLogP of 14.50, 26 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 158446182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).