2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole

C43H43FN10O3S — CID 164875479

About 2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole

2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 164875479) has the molecular formula C43H43FN10O3S and a molecular weight of 798.95 g/mol. Its IUPAC name is 2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole
• PubChem CID: 164875479
• Molecular Formula: C43H43FN10O3S
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.32
• IUPAC Name: 2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole
• SMILES: Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2nc(-c3nccs3)n(C)n2)cc1
• InChI: InChI=1S/C43H43FN10O3S/c1-23-33(44)18-34-32(20-47-51-34)36(23)37-30(26-7-8-26)17-31-38(49-43(57-29-9-12-55-13-10-29)50-40(31)54-21-27-16-28(54)19-46-27)39(37)56-22-25-5-3-24(4-6-25)15-35-48-41(53(2)52-35)42-45-11-14-58-42/h3-6,11,14,17-18,20,26-29,46H,7-10,12-13,15-16,19,21-22H2,1-2H3,(H,47,51)/t27-,28-/m0/s1
• InChIKey: KFWCEXONEKQWPZ-NSOVKSMOSA-N
• XLogP: 7.03
• TPSA: 141.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole?

The IUPAC name of 2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole (CID 164875479) is 2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole.

What is the SMILES notation for 2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole?

The canonical SMILES for 2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2nc(-c3nccs3)n(C)n2)cc1.

What is the InChIKey of 2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole?

The InChIKey is KFWCEXONEKQWPZ-NSOVKSMOSA-N. The full InChI is InChI=1S/C43H43FN10O3S/c1-23-33(44)18-34-32(20-47-51-34)36(23)37-30(26-7-8-26)17-31-38(49-43(57-29-9-12-55-13-10-29)50-40(31)54-21-27-16-28(54)19-46-27)39(37)56-22-25-5-3-24(4-6-25)15-35-48-41(53(2)52-35)42-45-11-14-58-42/h3-6,11,14,17-18,20,26-29,46H,7-10,12-13,15-16,19,21-22H2,1-2H3,(H,47,51)/t27-,28-/m0/s1.

What are the key properties of 2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole?

2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 798.95 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-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]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 164875479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).