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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline

C44H52FN11O3 — CID 171918778

IUPAC6-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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline
SMILESCc1nc(-c2cnccn2)nn1Cc1ccc(COc2c(C3C(C)C(F)CC4NNCC43)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5)nc(OC4CCOCC4)nc23)cc1
InChIInChI=1S/C44H52FN11O3/c1-24-35(45)17-36-34(19-49-53-36)38(24)39-32(28-7-8-28)16-33-40(51-44(59-31-9-13-57-14-10-31)52-43(33)55-22-29-15-30(55)18-48-29)41(39)58-23-27-5-3-26(4-6-27)21-56-25(2)50-42(54-56)37-20-46-11-12-47-37/h3-6,11-12,16,20,24,28-31,34-36,38,48-49,53H,7-10,13-15,17-19,21-23H2,1-2H3/t24?,29-,30-,34?,35?,36?,38?/m0/s1
InChIKeySIZAXCQRAKMOFU-MVYZABLFSA-N
MW801.97 g/mol
LogP5.15
Rot. Bonds11

About 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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline

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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline (PubChem CID 171918778) has the molecular formula C44H52FN11O3 and a molecular weight of 801.97 g/mol. Its IUPAC name is 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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline.

Molecular Properties

Compound Name6-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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline
PubChem CID171918778
Molecular FormulaC44H52FN11O3
Molecular Weight801.97 g/mol
Exact Mass801.42
IUPAC Name6-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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline
SMILESCc1nc(-c2cnccn2)nn1Cc1ccc(COc2c(C3C(C)C(F)CC4NNCC43)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5)nc(OC4CCOCC4)nc23)cc1
InChIInChI=1S/C44H52FN11O3/c1-24-35(45)17-36-34(19-49-53-36)38(24)39-32(28-7-8-28)16-33-40(51-44(59-31-9-13-57-14-10-31)52-43(33)55-22-29-15-30(55)18-48-29)41(39)58-23-27-5-3-26(4-6-27)21-56-25(2)50-42(54-56)37-20-46-11-12-47-37/h3-6,11-12,16,20,24,28-31,34-36,38,48-49,53H,7-10,13-15,17-19,21-23H2,1-2H3/t24?,29-,30-,34?,35?,36?,38?/m0/s1
InChIKeySIZAXCQRAKMOFU-MVYZABLFSA-N
XLogP5.15
TPSA149.29 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.97
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline?
The IUPAC name of 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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline (CID 171918778) is 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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline.
What is the SMILES notation for 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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline?
The canonical SMILES for 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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline is Cc1nc(-c2cnccn2)nn1Cc1ccc(COc2c(C3C(C)C(F)CC4NNCC43)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5)nc(OC4CCOCC4)nc23)cc1.
What is the InChIKey of 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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline?
The InChIKey is SIZAXCQRAKMOFU-MVYZABLFSA-N. The full InChI is InChI=1S/C44H52FN11O3/c1-24-35(45)17-36-34(19-49-53-36)38(24)39-32(28-7-8-28)16-33-40(51-44(59-31-9-13-57-14-10-31)52-43(33)55-22-29-15-30(55)18-48-29)41(39)58-23-27-5-3-26(4-6-27)21-56-25(2)50-42(54-56)37-20-46-11-12-47-37/h3-6,11-12,16,20,24,28-31,34-36,38,48-49,53H,7-10,13-15,17-19,21-23H2,1-2H3/t24?,29-,30-,34?,35?,36?,38?/m0/s1.
What are the key properties of 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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline?
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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline has a molecular weight of 801.97 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-8-[[4-[(5-methyl-3-pyrazin-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline is sourced from PubChem (CID 171918778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).