tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane

C70H77Cl3F2N16O8 — CID 158527573

About tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane

tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane (PubChem CID 158527573) has the molecular formula C70H77Cl3F2N16O8 and a molecular weight of 1414.84 g/mol. Its IUPAC name is tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane
• PubChem CID: 158527573
• Molecular Formula: C70H77Cl3F2N16O8
• Molecular Weight: 1414.84 g/mol
• Exact Mass: 1412.51
• IUPAC Name: tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)nc(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)nc(N)cc23)CC1.[H]N=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H30Cl2FN7O4.C28H32ClFN8O4.C13H11N.CH4/c1-28(2,3)42-27(39)37-9-7-36(8-10-37)25-16-12-20(29)35-26(23(16)32-15-33-25)41-24-17-14-34-38(21-6-4-5-11-40-21)19(17)13-18(31)22(24)30;1-28(2,3)42-27(39)37-9-7-36(8-10-37)25-16-12-20(31)35-26(23(16)32-15-33-25)41-24-17-14-34-38(21-6-4-5-11-40-21)19(17)13-18(30)22(24)29;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h12-15,21H,4-11H2,1-3H3;12-15,21H,4-11H2,1-3H3,(H2,31,35);1-10,14H;1H4
• InChIKey: HMYUJHNVJNVCJL-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 265.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.84
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane?

The IUPAC name of tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane (CID 158527573) is tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane.

What is the SMILES notation for tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane?

The canonical SMILES for tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane is C.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)nc(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)nc(N)cc23)CC1.[H]N=C(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane?

The InChIKey is HMYUJHNVJNVCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN7O4.C28H32ClFN8O4.C13H11N.CH4/c1-28(2,3)42-27(39)37-9-7-36(8-10-37)25-16-12-20(29)35-26(23(16)32-15-33-25)41-24-17-14-34-38(21-6-4-5-11-40-21)19(17)13-18(31)22(24)30;1-28(2,3)42-27(39)37-9-7-36(8-10-37)25-16-12-20(31)35-26(23(16)32-15-33-25)41-24-17-14-34-38(21-6-4-5-11-40-21)19(17)13-18(30)22(24)29;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h12-15,21H,4-11H2,1-3H3;12-15,21H,4-11H2,1-3H3,(H2,31,35);1-10,14H;1H4.

What are the key properties of tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane?

tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane has a molecular weight of 1414.84 g/mol, XLogP of 15.41, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-amino-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;diphenylmethanimine;methane is sourced from PubChem (CID 158527573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).