6-cyclopropyl-8-[[4-[(1-cyclopropyl-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

C42H44FN9O3 — CID 164875484

IUPAC6-cyclopropyl-8-[[4-[(1-cyclopropyl-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(Cc2ncn(C3CC3)n2)cc1
InChIInChI=1S/C42H44FN9O3/c1-23-34(43)17-35-33(19-46-49-35)37(23)38-31(26-6-7-26)16-32-39(40(38)54-21-25-4-2-24(3-5-25)14-36-45-22-52(50-36)28-8-9-28)47-42(55-30-10-12-53-13-11-30)48-41(32)51-20-27-15-29(51)18-44-27/h2-5,16-17,19,22,26-30,44H,6-15,18,20-21H2,1H3,(H,46,49)/t27-,29-/m0/s1
InChIKeyDEORKXMEUJULRX-YTMVLYRLSA-N
MW741.87 g/mol
LogP6.70
Rot. Bonds11

About 6-cyclopropyl-8-[[4-[(1-cyclopropyl-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-[(1-cyclopropyl-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 164875484) has the molecular formula C42H44FN9O3 and a molecular weight of 741.87 g/mol. Its IUPAC name is 6-cyclopropyl-8-[[4-[(1-cyclopropyl-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-[(1-cyclopropyl-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 CID164875484
Molecular FormulaC42H44FN9O3
Molecular Weight741.87 g/mol
Exact Mass741.36
IUPAC Name6-cyclopropyl-8-[[4-[(1-cyclopropyl-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(Cc2ncn(C3CC3)n2)cc1
InChIInChI=1S/C42H44FN9O3/c1-23-34(43)17-35-33(19-46-49-35)37(23)38-31(26-6-7-26)16-32-39(40(38)54-21-25-4-2-24(3-5-25)14-36-45-22-52(50-36)28-8-9-28)47-42(55-30-10-12-53-13-11-30)48-41(32)51-20-27-15-29(51)18-44-27/h2-5,16-17,19,22,26-30,44H,6-15,18,20-21H2,1H3,(H,46,49)/t27-,29-/m0/s1
InChIKeyDEORKXMEUJULRX-YTMVLYRLSA-N
XLogP6.70
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.87
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-cyclopropyl-8-[[4-[(1-cyclopropyl-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-[(1-cyclopropyl-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-[(1-cyclopropyl-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 164875484) is 6-cyclopropyl-8-[[4-[(1-cyclopropyl-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-[(1-cyclopropyl-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-[(1-cyclopropyl-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(Cc2ncn(C3CC3)n2)cc1.
What is the InChIKey of 6-cyclopropyl-8-[[4-[(1-cyclopropyl-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 DEORKXMEUJULRX-YTMVLYRLSA-N. The full InChI is InChI=1S/C42H44FN9O3/c1-23-34(43)17-35-33(19-46-49-35)37(23)38-31(26-6-7-26)16-32-39(40(38)54-21-25-4-2-24(3-5-25)14-36-45-22-52(50-36)28-8-9-28)47-42(55-30-10-12-53-13-11-30)48-41(32)51-20-27-15-29(51)18-44-27/h2-5,16-17,19,22,26-30,44H,6-15,18,20-21H2,1H3,(H,46,49)/t27-,29-/m0/s1.
What are the key properties of 6-cyclopropyl-8-[[4-[(1-cyclopropyl-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-[(1-cyclopropyl-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 741.87 g/mol, XLogP of 6.70, 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-[(1-cyclopropyl-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 164875484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).