6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate

C94H91Cl10N29O14 — CID 157417820

About 6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate

6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate (PubChem CID 157417820) has the molecular formula C94H91Cl10N29O14 and a molecular weight of 2205.48 g/mol. Its IUPAC name is 6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate.

Molecular Properties

• Compound Name: 6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate
• PubChem CID: 157417820
• Molecular Formula: C94H91Cl10N29O14
• Molecular Weight: 2205.48 g/mol
• Exact Mass: 2199.42
• IUPAC Name: 6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate
• SMILES: C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C4CCC4)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C4CCCC4)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc([C@H](C)CC)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)C)c4c3)c(Cl)c2)N=C1N.[H]/N=C(\C=C(/C(N)=O)[C@@H](C)CC)Oc1c(Cl)cc(N2N=C(N)C(=C)NC2=O)cc1Cl
• InChI: InChI=1S/C21H19Cl2N5O2.C19H18Cl2N6O3.C18H16Cl2N6O3.C18H18Cl2N6O3.C18H20Cl2N6O3/c1-10(2)15-9-25-18-5-4-13(8-14(15)18)30-19-16(22)6-12(7-17(19)23)28-21(29)26-11(3)20(24)27-28;1-9-17(22)26-27(19(29)23-9)11-6-13(20)16(14(21)7-11)30-15-8-12(18(28)25-24-15)10-4-2-3-5-10;1-8-16(21)25-26(18(28)22-8)10-5-12(19)15(13(20)6-10)29-14-7-11(9-3-2-4-9)17(27)24-23-14;1-4-8(2)11-7-14(23-24-17(11)27)29-15-12(19)5-10(6-13(15)20)26-18(28)22-9(3)16(21)25-26;1-4-8(2)11(17(23)27)7-14(21)29-15-12(19)5-10(6-13(15)20)26-18(28)24-9(3)16(22)25-26/h4-10,25H,3H2,1-2H3,(H2,24,27)(H,26,29);6-8,10H,1-5H2,(H2,22,26)(H,23,29)(H,25,28);5-7,9H,1-4H2,(H2,21,25)(H,22,28)(H,24,27);5-8H,3-4H2,1-2H3,(H2,21,25)(H,22,28)(H,24,27);5-8,21H,3-4H2,1-2H3,(H2,22,25)(H2,23,27)(H,24,28)/b;;;;11-7-,21-14+/t;;;2*8-/m...10/s1
• InChIKey: BPBCZVFXCZRWBV-STTFZWMVSA-N
• XLogP: 19.82
• TPSA: 619.73 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2205.48
LogP ≤ 5	19.82
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate?

The IUPAC name of 6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate (CID 157417820) is 6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate.

What is the SMILES notation for 6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate?

The canonical SMILES for 6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate is C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C4CCC4)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C4CCCC4)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc([C@H](C)CC)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)C)c4c3)c(Cl)c2)N=C1N.[H]/N=C(\C=C(/C(N)=O)[C@@H](C)CC)Oc1c(Cl)cc(N2N=C(N)C(=C)NC2=O)cc1Cl.

What is the InChIKey of 6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate?

The InChIKey is BPBCZVFXCZRWBV-STTFZWMVSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2.C19H18Cl2N6O3.C18H16Cl2N6O3.C18H18Cl2N6O3.C18H20Cl2N6O3/c1-10(2)15-9-25-18-5-4-13(8-14(15)18)30-19-16(22)6-12(7-17(19)23)28-21(29)26-11(3)20(24)27-28;1-9-17(22)26-27(19(29)23-9)11-6-13(20)16(14(21)7-11)30-15-8-12(18(28)25-24-15)10-4-2-3-5-10;1-8-16(21)25-26(18(28)22-8)10-5-12(19)15(13(20)6-10)29-14-7-11(9-3-2-4-9)17(27)24-23-14;1-4-8(2)11-7-14(23-24-17(11)27)29-15-12(19)5-10(6-13(15)20)26-18(28)22-9(3)16(21)25-26;1-4-8(2)11(17(23)27)7-14(21)29-15-12(19)5-10(6-13(15)20)26-18(28)24-9(3)16(22)25-26/h4-10,25H,3H2,1-2H3,(H2,24,27)(H,26,29);6-8,10H,1-5H2,(H2,22,26)(H,23,29)(H,25,28);5-7,9H,1-4H2,(H2,21,25)(H,22,28)(H,24,27);5-8H,3-4H2,1-2H3,(H2,21,25)(H,22,28)(H,24,27);5-8,21H,3-4H2,1-2H3,(H2,22,25)(H2,23,27)(H,24,28)/b;;;;11-7-,21-14+/t;;;2*8-/m...10/s1.

What are the key properties of 6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate?

6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate has a molecular weight of 2205.48 g/mol, XLogP of 19.82, 23 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate is sourced from PubChem (CID 157417820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).