(3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol

C27H27N7O3 — CID 58139868

IUPAC(3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol
SMILESCc1cc(Nc2ncnc3ccc(OCCN4CC[C@@H](O)C4)cc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C27H27N7O3/c1-18-12-19(2-5-25(18)37-22-7-9-34-26(14-22)29-17-31-34)32-27-23-13-21(3-4-24(23)28-16-30-27)36-11-10-33-8-6-20(35)15-33/h2-5,7,9,12-14,16-17,20,35H,6,8,10-11,15H2,1H3,(H,28,30,32)/t20-/m1/s1
InChIKeyXCUGTOKJXBXMDB-HXUWFJFHSA-N
MW497.56 g/mol
LogP3.96
Rot. Bonds8

About (3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol

(3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol (PubChem CID 58139868) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is (3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol
PubChem CID58139868
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name(3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol
SMILESCc1cc(Nc2ncnc3ccc(OCCN4CC[C@@H](O)C4)cc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C27H27N7O3/c1-18-12-19(2-5-25(18)37-22-7-9-34-26(14-22)29-17-31-34)32-27-23-13-21(3-4-24(23)28-16-30-27)36-11-10-33-8-6-20(35)15-33/h2-5,7,9,12-14,16-17,20,35H,6,8,10-11,15H2,1H3,(H,28,30,32)/t20-/m1/s1
InChIKeyXCUGTOKJXBXMDB-HXUWFJFHSA-N
XLogP3.96
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol with MolForge

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Related Compounds

2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl acetate
CID 16752578
6-cyclopentyloxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 147330210
1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
CID 146249258
6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 130324323
6-[(6-methyl-3-pyridinyl)oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 58140156
N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
CID 58140046
6-(2-cyclopropyloxyethoxy)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]quinazolin-4-amine
CID 58139939
6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 175958433
3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide
CID 162431714
N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-6-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine
CID 58139948
6-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 58139887
5-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171095475

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol (CID 58139868) is (3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol is Cc1cc(Nc2ncnc3ccc(OCCN4CC[C@@H](O)C4)cc23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of (3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol?
The InChIKey is XCUGTOKJXBXMDB-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-18-12-19(2-5-25(18)37-22-7-9-34-26(14-22)29-17-31-34)32-27-23-13-21(3-4-24(23)28-16-30-27)36-11-10-33-8-6-20(35)15-33/h2-5,7,9,12-14,16-17,20,35H,6,8,10-11,15H2,1H3,(H,28,30,32)/t20-/m1/s1.
What are the key properties of (3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol?
(3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol has a molecular weight of 497.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol is sourced from PubChem (CID 58139868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).