1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one

C45H54FN9O4 — CID 171918781

About 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one

1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 171918781) has the molecular formula C45H54FN9O4 and a molecular weight of 803.98 g/mol. Its IUPAC name is 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

• Compound Name: 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one
• PubChem CID: 171918781
• Molecular Formula: C45H54FN9O4
• Molecular Weight: 803.98 g/mol
• Exact Mass: 803.43
• IUPAC Name: 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one
• SMILES: CC1C(F)CC2NNCC2C1c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(CN2C(=O)CN(C)c3ncccc32)cc1
• InChI: InChI=1S/C45H54FN9O4/c1-25-35(46)18-36-34(20-49-52-36)39(25)40-32(28-9-10-28)17-33-41(50-45(59-31-11-14-57-15-12-31)51-43(33)54-22-29-16-30(54)19-48-29)42(40)58-24-27-7-5-26(6-8-27)21-55-37-4-3-13-47-44(37)53(2)23-38(55)56/h3-8,13,17,25,28-31,34-36,39,48-49,52H,9-12,14-16,18-24H2,1-2H3/t25?,29-,30-,34?,35?,36?,39?/m0/s1
• InChIKey: LAUVEYQLZGLLEV-AURMFSSKSA-N
• XLogP: 5.13
• TPSA: 129.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.98
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one?

The IUPAC name of 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one (CID 171918781) is 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one.

What is the SMILES notation for 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one?

The canonical SMILES for 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one is CC1C(F)CC2NNCC2C1c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(CN2C(=O)CN(C)c3ncccc32)cc1.

What is the InChIKey of 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one?

The InChIKey is LAUVEYQLZGLLEV-AURMFSSKSA-N. The full InChI is InChI=1S/C45H54FN9O4/c1-25-35(46)18-36-34(20-49-52-36)39(25)40-32(28-9-10-28)17-33-41(50-45(59-31-11-14-57-15-12-31)51-43(33)54-22-29-16-30(54)19-48-29)42(40)58-24-27-7-5-26(6-8-27)21-55-37-4-3-13-47-44(37)53(2)23-38(55)56/h3-8,13,17,25,28-31,34-36,39,48-49,52H,9-12,14-16,18-24H2,1-2H3/t25?,29-,30-,34?,35?,36?,39?/m0/s1.

What are the key properties of 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one?

1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 803.98 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 171918781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).