6-cyclopropyl-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)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline

C42H41FN10O3 — CID 164875478

IUPAC6-cyclopropyl-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)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2nc3ncccn3n2)cc1
InChIInChI=1S/C42H41FN10O3/c1-23-33(43)18-34-32(20-46-50-34)36(23)37-30(26-7-8-26)17-31-38(48-42(56-29-9-13-54-14-10-29)49-40(31)52-21-27-16-28(52)19-45-27)39(37)55-22-25-5-3-24(4-6-25)15-35-47-41-44-11-2-12-53(41)51-35/h2-6,11-12,17-18,20,26-29,45H,7-10,13-16,19,21-22H2,1H3,(H,46,50)/t27-,28-/m0/s1
InChIKeyUQVYEMYVGMLIEC-NSOVKSMOSA-N
MW752.86 g/mol
LogP6.21
Rot. Bonds10

About 6-cyclopropyl-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)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline

6-cyclopropyl-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)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline (PubChem CID 164875478) has the molecular formula C42H41FN10O3 and a molecular weight of 752.86 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-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline.

Molecular Properties

Compound Name6-cyclopropyl-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)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline
PubChem CID164875478
Molecular FormulaC42H41FN10O3
Molecular Weight752.86 g/mol
Exact Mass752.33
IUPAC Name6-cyclopropyl-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)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2nc3ncccn3n2)cc1
InChIInChI=1S/C42H41FN10O3/c1-23-33(43)18-34-32(20-46-50-34)36(23)37-30(26-7-8-26)17-31-38(48-42(56-29-9-13-54-14-10-29)49-40(31)52-21-27-16-28(52)19-45-27)39(37)55-22-25-5-3-24(4-6-25)15-35-47-41-44-11-2-12-53(41)51-35/h2-6,11-12,17-18,20,26-29,45H,7-10,13-16,19,21-22H2,1H3,(H,46,50)/t27-,28-/m0/s1
InChIKeyUQVYEMYVGMLIEC-NSOVKSMOSA-N
XLogP6.21
TPSA140.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.86
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-cyclopropyl-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)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]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-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline?
The IUPAC name of 6-cyclopropyl-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)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline (CID 164875478) is 6-cyclopropyl-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)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]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-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline?
The canonical SMILES for 6-cyclopropyl-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)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2nc3ncccn3n2)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-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline?
The InChIKey is UQVYEMYVGMLIEC-NSOVKSMOSA-N. The full InChI is InChI=1S/C42H41FN10O3/c1-23-33(43)18-34-32(20-46-50-34)36(23)37-30(26-7-8-26)17-31-38(48-42(56-29-9-13-54-14-10-29)49-40(31)52-21-27-16-28(52)19-45-27)39(37)55-22-25-5-3-24(4-6-25)15-35-47-41-44-11-2-12-53(41)51-35/h2-6,11-12,17-18,20,26-29,45H,7-10,13-16,19,21-22H2,1H3,(H,46,50)/t27-,28-/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-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline?
6-cyclopropyl-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)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline has a molecular weight of 752.86 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)phenyl]methoxy]quinazoline is sourced from PubChem (CID 164875478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).