6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline

C42H44FN9O3 — CID 164875476

IUPAC6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)phenyl]methoxy]-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(Cc2nc3n(n2)CCC3)cc1
InChIInChI=1S/C42H44FN9O3/c1-23-33(43)18-34-32(20-45-49-34)37(23)38-30(26-8-9-26)17-31-39(40(38)54-22-25-6-4-24(5-7-25)15-35-46-36-3-2-12-52(36)50-35)47-42(55-29-10-13-53-14-11-29)48-41(31)51-21-27-16-28(51)19-44-27/h4-7,17-18,20,26-29,44H,2-3,8-16,19,21-22H2,1H3,(H,45,49)/t27-,28-/m0/s1
InChIKeyODDZCALVIVMJCW-NSOVKSMOSA-N
MW741.87 g/mol
LogP6.31
Rot. Bonds10

About 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)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-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline (PubChem CID 164875476) has the molecular formula C42H44FN9O3 and a molecular weight of 741.87 g/mol. Its IUPAC name is 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)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-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline
PubChem CID164875476
Molecular FormulaC42H44FN9O3
Molecular Weight741.87 g/mol
Exact Mass741.36
IUPAC Name6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)phenyl]methoxy]-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(Cc2nc3n(n2)CCC3)cc1
InChIInChI=1S/C42H44FN9O3/c1-23-33(43)18-34-32(20-45-49-34)37(23)38-30(26-8-9-26)17-31-39(40(38)54-22-25-6-4-24(5-7-25)15-35-46-36-3-2-12-52(36)50-35)47-42(55-29-10-13-53-14-11-29)48-41(31)51-21-27-16-28(51)19-44-27/h4-7,17-18,20,26-29,44H,2-3,8-16,19,21-22H2,1H3,(H,45,49)/t27-,28-/m0/s1
InChIKeyODDZCALVIVMJCW-NSOVKSMOSA-N
XLogP6.31
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.87
LogP ≤ 56.31
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-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)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-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)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-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline (CID 164875476) is 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)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-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)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-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)phenyl]methoxy]-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(Cc2nc3n(n2)CCC3)cc1.
What is the InChIKey of 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline?
The InChIKey is ODDZCALVIVMJCW-NSOVKSMOSA-N. The full InChI is InChI=1S/C42H44FN9O3/c1-23-33(43)18-34-32(20-45-49-34)37(23)38-30(26-8-9-26)17-31-39(40(38)54-22-25-6-4-24(5-7-25)15-35-46-36-3-2-12-52(36)50-35)47-42(55-29-10-13-53-14-11-29)48-41(31)51-21-27-16-28(51)19-44-27/h4-7,17-18,20,26-29,44H,2-3,8-16,19,21-22H2,1H3,(H,45,49)/t27-,28-/m0/s1.
What are the key properties of 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)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-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)phenyl]methoxy]-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 6.31, 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-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethyl)phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline is sourced from PubChem (CID 164875476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).