3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol

C22H21ClN6O3 — CID 176734423

IUPAC3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol
SMILESCOc1cccc2c1nc(N)n1nc(C3CC(c4ncc(C5(O)COC5)cc4Cl)C3)nc21
InChIInChI=1S/C22H21ClN6O3/c1-31-16-4-2-3-14-18(16)26-21(24)29-20(14)27-19(28-29)12-5-11(6-12)17-15(23)7-13(8-25-17)22(30)9-32-10-22/h2-4,7-8,11-12,30H,5-6,9-10H2,1H3,(H2,24,26)
InChIKeyOYRKXOLMCCHGLJ-UHFFFAOYSA-N
MW452.90 g/mol
LogP2.80
Rot. Bonds4

About 3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol

3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol (PubChem CID 176734423) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is 3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol
PubChem CID176734423
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol
SMILESCOc1cccc2c1nc(N)n1nc(C3CC(c4ncc(C5(O)COC5)cc4Cl)C3)nc21
InChIInChI=1S/C22H21ClN6O3/c1-31-16-4-2-3-14-18(16)26-21(24)29-20(14)27-19(28-29)12-5-11(6-12)17-15(23)7-13(8-25-17)22(30)9-32-10-22/h2-4,7-8,11-12,30H,5-6,9-10H2,1H3,(H2,24,26)
InChIKeyOYRKXOLMCCHGLJ-UHFFFAOYSA-N
XLogP2.80
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol with MolForge

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Related Compounds

2-[3-[5-(2-Aminopropan-2-yl)-3-methyl-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169150773
2-{3-[5-(2-Aminopropan-2-yl)-3-chloropyridin-2-yl]cyclobutyl}-7-methoxy[1,2,4] triazolo[1,5-c]quinazolin-5-amine
CID 169150840
2-{6-[cis-3-(5-Amino-7-methoxy [1,2,4]triazolo [1,5-c]quinazolin-2-yl)cyclobutyl]pyridin-3-yl} propan-2-ol
CID 169151069
2-[3-[5-(2-Aminopropan-2-yl)-2-pyridinyl]cyclopentyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169151077
US11312719, Example 150
CID 146650722
2-{trans-3-[5-(1-Amino-2,2-difluoroethyl) pyridin-2-yl]cyclobutyl}-7-methoxy[1,2,4] triazolo[1,5-c] quinazolin-5-amine
CID 169150717
2-{(1r,3r)-3-[6-(2-Amino-1,1-difluoropropan-2-yl)pyridin-3-yl]cyclobutyl}-7-methoxy[1,2,4] triazolo[1,5-c]quinazolin-5-amine
CID 169150718
2-{cis-3-[5-(2-Aminopropan-2-yl)-3-fluoropyridin-2-yl]cyclobutyl}-7-methoxy[1,2,4] triazolo[1,5-c]quinazolin-5-amine
CID 169150779
2-{6-[trans-3-(5-Amino-9-fluoro-7-methoxy [1,2,4] triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]pyridin-3-yl}propan-2-ol
CID 169150934
2-(cis-3-{5-[(1S)-1-amino-2,2,2-trifluoroethyl] pyridin-2-yl} cyclobutyl)-7-methoxy[1,2,4] triazolo[1,5-c] quinazolin-5-amine
CID 169150950
2-(trans-3-{5-[(1R)-1-amino-2,2-difluoroethyl] pyridin-2-yl}cyclobutyl)-7-methoxy [1,2,4] triazolo[1,5-c]quinazolin-5-amine
CID 169150960
2-{trans-3-[5-(1-Amino-3,3-difluorocyclobutyl) pyridin-2-yl]cyclobutyl}-7-methoxy[1,2,4]triazolo [1,5-c]quinazolin-5-amine
CID 169151041

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol?
The IUPAC name of 3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol (CID 176734423) is 3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol.
What is the SMILES notation for 3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol?
The canonical SMILES for 3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol is COc1cccc2c1nc(N)n1nc(C3CC(c4ncc(C5(O)COC5)cc4Cl)C3)nc21.
What is the InChIKey of 3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol?
The InChIKey is OYRKXOLMCCHGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c1-31-16-4-2-3-14-18(16)26-21(24)29-20(14)27-19(28-29)12-5-11(6-12)17-15(23)7-13(8-25-17)22(30)9-32-10-22/h2-4,7-8,11-12,30H,5-6,9-10H2,1H3,(H2,24,26).
What are the key properties of 3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol?
3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol has a molecular weight of 452.90 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-5-chloro-3-pyridinyl]oxetan-3-ol is sourced from PubChem (CID 176734423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).