1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C64H52Cl7N21O6 — CID 158426314

About 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158426314) has the molecular formula C64H52Cl7N21O6 and a molecular weight of 1459.43 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158426314
• Molecular Formula: C64H52Cl7N21O6
• Molecular Weight: 1459.43 g/mol
• Exact Mass: 1455.22
• IUPAC Name: 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C)c(Cl)cc5[nH]ncc45)nc(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(Cl)cc5[nH]ncc45)nc(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(Cl)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C22H19Cl2N7O2.C21H16Cl3N7O2.C21H17Cl2N7O2/c1-3-18(32)30-4-6-31(7-5-30)21-13-8-17(24)28-22(19(13)25-11-26-21)33-20-12(2)15(23)9-16-14(20)10-27-29-16;1-2-16(32)30-3-5-31(6-4-30)20-11-7-15(23)28-21(18(11)25-10-26-20)33-19-12-9-27-29-14(12)8-13(22)17(19)24;1-2-16(31)29-5-7-30(8-6-29)20-12-3-4-24-21(18(12)25-11-26-20)32-19-13-10-27-28-15(13)9-14(22)17(19)23/h3,8-11H,1,4-7H2,2H3,(H,27,29);2,7-10H,1,3-6H2,(H,27,29);2-4,9-11H,1,5-8H2,(H,27,28)
• InChIKey: HBBZFGOOGIEJAW-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 300.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.43
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158426314) is 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C)c(Cl)cc5[nH]ncc45)nc(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(Cl)cc5[nH]ncc45)nc(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(Cl)cc5[nH]ncc45)nccc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is HBBZFGOOGIEJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N7O2.C21H16Cl3N7O2.C21H17Cl2N7O2/c1-3-18(32)30-4-6-31(7-5-30)21-13-8-17(24)28-22(19(13)25-11-26-21)33-20-12(2)15(23)9-16-14(20)10-27-29-16;1-2-16(32)30-3-5-31(6-4-30)20-11-7-15(23)28-21(18(11)25-10-26-20)33-19-12-9-27-29-14(12)8-13(22)17(19)24;1-2-16(31)29-5-7-30(8-6-29)20-12-3-4-24-21(18(12)25-11-26-20)32-19-13-10-27-28-15(13)9-14(22)17(19)23/h3,8-11H,1,4-7H2,2H3,(H,27,29);2,7-10H,1,3-6H2,(H,27,29);2-4,9-11H,1,5-8H2,(H,27,28).

What are the key properties of 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1459.43 g/mol, XLogP of 12.47, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5,6-dichloro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158426314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).