2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H17F6N5O3 — CID 162684898

IUPAC2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCOc1cccc2c1nc(N)n1nc(COCc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nc21
InChIInChI=1S/C21H17F6N5O3/c1-34-14-4-2-3-13-16(14)30-18(28)32-17(13)29-15(31-32)10-35-9-11-5-7-12(8-6-11)19(33,20(22,23)24)21(25,26)27/h2-8,33H,9-10H2,1H3,(H2,28,30)
InChIKeyHIFISYXNKOESGU-UHFFFAOYSA-N
MW501.39 g/mol
LogP3.90
Rot. Bonds6

About 2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 162684898) has the molecular formula C21H17F6N5O3 and a molecular weight of 501.39 g/mol. Its IUPAC name is 2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID162684898
Molecular FormulaC21H17F6N5O3
Molecular Weight501.39 g/mol
Exact Mass501.12
IUPAC Name2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCOc1cccc2c1nc(N)n1nc(COCc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nc21
InChIInChI=1S/C21H17F6N5O3/c1-34-14-4-2-3-13-16(14)30-18(28)32-17(13)29-15(31-32)10-35-9-11-5-7-12(8-6-11)19(33,20(22,23)24)21(25,26)27/h2-8,33H,9-10H2,1H3,(H2,28,30)
InChIKeyHIFISYXNKOESGU-UHFFFAOYSA-N
XLogP3.90
TPSA107.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

2-[(4-fluorophenyl)methoxymethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 162684766
1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-ol
CID 162684779
ethyl 2-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)acetate
CID 90257651
2-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methylamino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
CID 170164407
2-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)ethanol;2-(2-chloroethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride
CID 160556367
1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite
CID 144662413
7-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169285859
(2R)-2-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol
CID 162684795
7-methoxy-2-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169285900
2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 123373427
2-[[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 90257925
2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 76901504

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 162684898) is 2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is COc1cccc2c1nc(N)n1nc(COCc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nc21.
What is the InChIKey of 2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is HIFISYXNKOESGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N5O3/c1-34-14-4-2-3-13-16(14)30-18(28)32-17(13)29-15(31-32)10-35-9-11-5-7-12(8-6-11)19(33,20(22,23)24)21(25,26)27/h2-8,33H,9-10H2,1H3,(H2,28,30).
What are the key properties of 2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 501.39 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methoxymethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 162684898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).