1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane

C65H75FN14O6 — CID 176976074

About 1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane

1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane (PubChem CID 176976074) has the molecular formula C65H75FN14O6 and a molecular weight of 1167.40 g/mol. Its IUPAC name is 1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane.

Molecular Properties

• Compound Name: 1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane
• PubChem CID: 176976074
• Molecular Formula: C65H75FN14O6
• Molecular Weight: 1167.40 g/mol
• Exact Mass: 1166.60
• IUPAC Name: 1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane
• SMILES: C.CN.Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)[nH]c(=O)c1nn(C(C(=O)N3CCCC3C(=O)NCc3ccc4c(c3)CCCn3nccc3-4)C(C)C)cc12
• InChI: InChI=1S/C63H66FN13O6.CH5N.CH4/c1-33(2)57(62(80)74-18-5-7-52(74)60(78)66-27-35-8-12-42-38(22-35)6-4-19-76-51(42)14-17-68-76)77-31-47-43-13-9-36(23-49(43)69-61(79)56(47)73-77)32-82-58-54(53-34(3)48(64)26-50-46(53)29-67-72-50)44(37-10-11-37)25-45-55(58)70-63(83-41-15-20-81-21-16-41)71-59(45)75-30-39-24-40(75)28-65-39;1-2;/h8-9,12-14,17,22-23,25-26,29,31,33,37,39-41,52,57,65H,4-7,10-11,15-16,18-21,24,27-28,30,32H2,1-3H3,(H,66,78)(H,67,72)(H,69,79);2H2,1H3;1H4
• InChIKey: IAUGGTMOSVCUCM-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 241.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.40
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane?

The IUPAC name of 1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane (CID 176976074) is 1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane.

What is the SMILES notation for 1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane?

The canonical SMILES for 1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane is C.CN.Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)[nH]c(=O)c1nn(C(C(=O)N3CCCC3C(=O)NCc3ccc4c(c3)CCCn3nccc3-4)C(C)C)cc12.

What is the InChIKey of 1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane?

The InChIKey is IAUGGTMOSVCUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66FN13O6.CH5N.CH4/c1-33(2)57(62(80)74-18-5-7-52(74)60(78)66-27-35-8-12-42-38(22-35)6-4-19-76-51(42)14-17-68-76)77-31-47-43-13-9-36(23-49(43)69-61(79)56(47)73-77)32-82-58-54(53-34(3)48(64)26-50-46(53)29-67-72-50)44(37-10-11-37)25-45-55(58)70-63(83-41-15-20-81-21-16-41)71-59(45)75-30-39-24-40(75)28-65-39;1-2;/h8-9,12-14,17,22-23,25-26,29,31,33,37,39-41,52,57,65H,4-7,10-11,15-16,18-21,24,27-28,30,32H2,1-3H3,(H,66,78)(H,67,72)(H,69,79);2H2,1H3;1H4.

What are the key properties of 1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane?

1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane has a molecular weight of 1167.40 g/mol, XLogP of 8.90, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-(6,7-dihydro-5H-pyrazolo[5,1-a][2]benzazepin-9-ylmethyl)pyrrolidine-2-carboxamide;methanamine;methane is sourced from PubChem (CID 176976074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).