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

C22H20F6N6O2 — CID 170164407

IUPAC2-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methylamino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
SMILESCOc1cccc2c1nc(N)n1nc(CNC(C)C(O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc21
InChIInChI=1S/C22H20F6N6O2/c1-10(18(35)11-6-12(21(23,24)25)8-13(7-11)22(26,27)28)30-9-16-31-19-14-4-3-5-15(36-2)17(14)32-20(29)34(19)33-16/h3-8,10,18,30,35H,9H2,1-2H3,(H2,29,32)
InChIKeyXMFKNFOEHXRVMP-UHFFFAOYSA-N
MW514.43 g/mol
LogP4.12
Rot. Bonds6

About 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

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 (PubChem CID 170164407) has the molecular formula C22H20F6N6O2 and a molecular weight of 514.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methylamino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
PubChem CID170164407
Molecular FormulaC22H20F6N6O2
Molecular Weight514.43 g/mol
Exact Mass514.16
IUPAC Name2-[(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methylamino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
SMILESCOc1cccc2c1nc(N)n1nc(CNC(C)C(O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc21
InChIInChI=1S/C22H20F6N6O2/c1-10(18(35)11-6-12(21(23,24)25)8-13(7-11)22(26,27)28)30-9-16-31-19-14-4-3-5-15(36-2)17(14)32-20(29)34(19)33-16/h3-8,10,18,30,35H,9H2,1-2H3,(H2,29,32)
InChIKeyXMFKNFOEHXRVMP-UHFFFAOYSA-N
XLogP4.12
TPSA110.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1nc(N)n1nc(CNC(C)C(O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc21.
What is the InChIKey of 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?
The InChIKey is XMFKNFOEHXRVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N6O2/c1-10(18(35)11-6-12(21(23,24)25)8-13(7-11)22(26,27)28)30-9-16-31-19-14-4-3-5-15(36-2)17(14)32-20(29)34(19)33-16/h3-8,10,18,30,35H,9H2,1-2H3,(H2,29,32).
What are the key properties of 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?
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 has a molecular weight of 514.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170164407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).