6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline

C43H50FN9O3 — CID 171918780

IUPAC6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline
SMILESCC1C(F)CC2NNCC2C1c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2cn3ccncc3n2)cc1
InChIInChI=1S/C43H50FN9O3/c1-24-35(44)17-36-34(19-47-51-36)38(24)39-32(27-6-7-27)16-33-40(49-43(56-31-8-12-54-13-9-31)50-42(33)53-22-28-15-30(53)18-46-28)41(39)55-23-26-4-2-25(3-5-26)14-29-21-52-11-10-45-20-37(52)48-29/h2-5,10-11,16,20-21,24,27-28,30-31,34-36,38,46-47,51H,6-9,12-15,17-19,22-23H2,1H3/t24?,28-,30-,34?,35?,36?,38?/m0/s1
InChIKeyIZRXIYWYMFBSCQ-YCZKHEQPSA-N
MW759.93 g/mol
LogP5.38
Rot. Bonds10

About 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline

6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline (PubChem CID 171918780) has the molecular formula C43H50FN9O3 and a molecular weight of 759.93 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-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline.

Molecular Properties

Compound Name6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline
PubChem CID171918780
Molecular FormulaC43H50FN9O3
Molecular Weight759.93 g/mol
Exact Mass759.40
IUPAC Name6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline
SMILESCC1C(F)CC2NNCC2C1c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2cn3ccncc3n2)cc1
InChIInChI=1S/C43H50FN9O3/c1-24-35(44)17-36-34(19-47-51-36)38(24)39-32(27-6-7-27)16-33-40(49-43(56-31-8-12-54-13-9-31)50-42(33)53-22-28-15-30(53)18-46-28)41(39)55-23-26-4-2-25(3-5-26)14-29-21-52-11-10-45-20-37(52)48-29/h2-5,10-11,16,20-21,24,27-28,30-31,34-36,38,46-47,51H,6-9,12-15,17-19,22-23H2,1H3/t24?,28-,30-,34?,35?,36?,38?/m0/s1
InChIKeyIZRXIYWYMFBSCQ-YCZKHEQPSA-N
XLogP5.38
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.93
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-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]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline?
The IUPAC name of 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline (CID 171918780) is 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-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]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline?
The canonical SMILES for 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline is CC1C(F)CC2NNCC2C1c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2cn3ccncc3n2)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-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline?
The InChIKey is IZRXIYWYMFBSCQ-YCZKHEQPSA-N. The full InChI is InChI=1S/C43H50FN9O3/c1-24-35(44)17-36-34(19-47-51-36)38(24)39-32(27-6-7-27)16-33-40(49-43(56-31-8-12-54-13-9-31)50-42(33)53-22-28-15-30(53)18-46-28)41(39)55-23-26-4-2-25(3-5-26)14-29-21-52-11-10-45-20-37(52)48-29/h2-5,10-11,16,20-21,24,27-28,30-31,34-36,38,46-47,51H,6-9,12-15,17-19,22-23H2,1H3/t24?,28-,30-,34?,35?,36?,38?/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-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline?
6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline has a molecular weight of 759.93 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 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-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-8-[[4-(imidazo[1,2-a]pyrazin-2-ylmethyl)phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline is sourced from PubChem (CID 171918780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).