6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline

C45H46FN9O3 — CID 164875490

IUPAC6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline
SMILESCc1cc(C)n2cc(Cc3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc3)nc2n1
InChIInChI=1S/C45H46FN9O3/c1-24-14-25(2)54-22-31(50-44(54)49-24)15-27-4-6-28(7-5-27)23-57-42-40(39-26(3)37(46)18-38-36(39)20-48-53-38)34(29-8-9-29)17-35-41(42)51-45(58-33-10-12-56-13-11-33)52-43(35)55-21-30-16-32(55)19-47-30/h4-7,14,17-18,20,22,29-30,32-33,47H,8-13,15-16,19,21,23H2,1-3H3,(H,48,53)/t30-,32-/m0/s1
InChIKeyHMGBJLJXQDHTQP-CDZUIXILSA-N
MW779.92 g/mol
LogP7.44
Rot. Bonds10

About 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline

6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline (PubChem CID 164875490) has the molecular formula C45H46FN9O3 and a molecular weight of 779.92 g/mol. Its IUPAC name is 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline.

Molecular Properties

Compound Name6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline
PubChem CID164875490
Molecular FormulaC45H46FN9O3
Molecular Weight779.92 g/mol
Exact Mass779.37
IUPAC Name6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline
SMILESCc1cc(C)n2cc(Cc3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc3)nc2n1
InChIInChI=1S/C45H46FN9O3/c1-24-14-25(2)54-22-31(50-44(54)49-24)15-27-4-6-28(7-5-27)23-57-42-40(39-26(3)37(46)18-38-36(39)20-48-53-38)34(29-8-9-29)17-35-41(42)51-45(58-33-10-12-56-13-11-33)52-43(35)55-21-30-16-32(55)19-47-30/h4-7,14,17-18,20,22,29-30,32-33,47H,8-13,15-16,19,21,23H2,1-3H3,(H,48,53)/t30-,32-/m0/s1
InChIKeyHMGBJLJXQDHTQP-CDZUIXILSA-N
XLogP7.44
TPSA127.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.92
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-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]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline?
The IUPAC name of 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline (CID 164875490) is 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-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]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline?
The canonical SMILES for 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline is Cc1cc(C)n2cc(Cc3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc3)nc2n1.
What is the InChIKey of 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline?
The InChIKey is HMGBJLJXQDHTQP-CDZUIXILSA-N. The full InChI is InChI=1S/C45H46FN9O3/c1-24-14-25(2)54-22-31(50-44(54)49-24)15-27-4-6-28(7-5-27)23-57-42-40(39-26(3)37(46)18-38-36(39)20-48-53-38)34(29-8-9-29)17-35-41(42)51-45(58-33-10-12-56-13-11-33)52-43(35)55-21-30-16-32(55)19-47-30/h4-7,14,17-18,20,22,29-30,32-33,47H,8-13,15-16,19,21,23H2,1-3H3,(H,48,53)/t30-,32-/m0/s1.
What are the key properties of 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline?
6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline has a molecular weight of 779.92 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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]-8-[[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline is sourced from PubChem (CID 164875490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).