6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline

C43H46FN9O3 — CID 164875496

IUPAC6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2nc(C3CC3)n(C)n2)cc1
InChIInChI=1S/C43H46FN9O3/c1-23-34(44)18-35-33(20-46-50-35)37(23)38-31(26-7-8-26)17-32-39(48-43(56-30-11-13-54-14-12-30)49-42(32)53-21-28-16-29(53)19-45-28)40(38)55-22-25-5-3-24(4-6-25)15-36-47-41(27-9-10-27)52(2)51-36/h3-6,17-18,20,26-30,45H,7-16,19,21-22H2,1-2H3,(H,46,50)/t28-,29-/m0/s1
InChIKeyOCPQPGISMXSLKX-VMPREFPWSA-N
MW755.90 g/mol
LogP6.78
Rot. Bonds11

About 6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline

6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline (PubChem CID 164875496) has the molecular formula C43H46FN9O3 and a molecular weight of 755.90 g/mol. Its IUPAC name is 6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline.

Molecular Properties

Compound Name6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline
PubChem CID164875496
Molecular FormulaC43H46FN9O3
Molecular Weight755.90 g/mol
Exact Mass755.37
IUPAC Name6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2nc(C3CC3)n(C)n2)cc1
InChIInChI=1S/C43H46FN9O3/c1-23-34(44)18-35-33(20-46-50-35)37(23)38-31(26-7-8-26)17-32-39(48-43(56-30-11-13-54-14-12-30)49-42(32)53-21-28-16-29(53)19-45-28)40(38)55-22-25-5-3-24(4-6-25)15-36-47-41(27-9-10-27)52(2)51-36/h3-6,17-18,20,26-30,45H,7-16,19,21-22H2,1-2H3,(H,46,50)/t28-,29-/m0/s1
InChIKeyOCPQPGISMXSLKX-VMPREFPWSA-N
XLogP6.78
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.90
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline?
The IUPAC name of 6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline (CID 164875496) is 6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline.
What is the SMILES notation for 6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline?
The canonical SMILES for 6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2nc(C3CC3)n(C)n2)cc1.
What is the InChIKey of 6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline?
The InChIKey is OCPQPGISMXSLKX-VMPREFPWSA-N. The full InChI is InChI=1S/C43H46FN9O3/c1-23-34(44)18-35-33(20-46-50-35)37(23)38-31(26-7-8-26)17-32-39(48-43(56-30-11-13-54-14-12-30)49-42(32)53-21-28-16-29(53)19-45-28)40(38)55-22-25-5-3-24(4-6-25)15-36-47-41(27-9-10-27)52(2)51-36/h3-6,17-18,20,26-30,45H,7-16,19,21-22H2,1-2H3,(H,46,50)/t28-,29-/m0/s1.
What are the key properties of 6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline?
6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline has a molecular weight of 755.90 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-[[4-[(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-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)quinazoline is sourced from PubChem (CID 164875496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).