5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine

C30H29F2N7O2 — CID 146240745

IUPAC5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(OC4C[C@H]5CC[C@@H](C4)N5CC(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C30H29F2N7O2/c1-18-11-19(5-8-25(18)40-22-9-10-39-28(14-22)34-17-36-39)37-30-29-24(33-16-35-30)3-2-4-26(29)41-23-12-20-6-7-21(13-23)38(20)15-27(31)32/h2-5,8-11,14,16-17,20-21,23,27H,6-7,12-13,15H2,1H3,(H,33,35,37)/t20-,21+,23?
InChIKeyIJKYTLFDLUSRSJ-TYABSZSSSA-N
MW557.61 g/mol
LogP6.16
Rot. Bonds8

About 5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine

5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 146240745) has the molecular formula C30H29F2N7O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is 5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID146240745
Molecular FormulaC30H29F2N7O2
Molecular Weight557.61 g/mol
Exact Mass557.24
IUPAC Name5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(OC4C[C@H]5CC[C@@H](C4)N5CC(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C30H29F2N7O2/c1-18-11-19(5-8-25(18)40-22-9-10-39-28(14-22)34-17-36-39)37-30-29-24(33-16-35-30)3-2-4-26(29)41-23-12-20-6-7-21(13-23)38(20)15-27(31)32/h2-5,8-11,14,16-17,20-21,23,27H,6-7,12-13,15H2,1H3,(H,33,35,37)/t20-,21+,23?
InChIKeyIJKYTLFDLUSRSJ-TYABSZSSSA-N
XLogP6.16
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The IUPAC name of 5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (CID 146240745) is 5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is Cc1cc(Nc2ncnc3cccc(OC4C[C@H]5CC[C@@H](C4)N5CC(F)F)c23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of 5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is IJKYTLFDLUSRSJ-TYABSZSSSA-N. The full InChI is InChI=1S/C30H29F2N7O2/c1-18-11-19(5-8-25(18)40-22-9-10-39-28(14-22)34-17-36-39)37-30-29-24(33-16-35-30)3-2-4-26(29)41-23-12-20-6-7-21(13-23)38(20)15-27(31)32/h2-5,8-11,14,16-17,20-21,23,27H,6-7,12-13,15H2,1H3,(H,33,35,37)/t20-,21+,23?.
What are the key properties of 5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 557.61 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 146240745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).