8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine

C20H17F3N6OS — CID 175224351

IUPAC8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine
SMILESCOc1cc(-c2nnc(C)s2)cc2c(N[C@H](C)c3ccc(C(F)(F)F)nc3)ncnc12
InChIInChI=1S/C20H17F3N6OS/c1-10(12-4-5-16(24-8-12)20(21,22)23)27-18-14-6-13(19-29-28-11(2)31-19)7-15(30-3)17(14)25-9-26-18/h4-10H,1-3H3,(H,25,26,27)/t10-/m1/s1
InChIKeyFZPIUEOGCINXLD-SNVBAGLBSA-N
MW446.46 g/mol
LogP5.05
Rot. Bonds5

About 8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine

8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine (PubChem CID 175224351) has the molecular formula C20H17F3N6OS and a molecular weight of 446.46 g/mol. Its IUPAC name is 8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine
PubChem CID175224351
Molecular FormulaC20H17F3N6OS
Molecular Weight446.46 g/mol
Exact Mass446.11
IUPAC Name8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine
SMILESCOc1cc(-c2nnc(C)s2)cc2c(N[C@H](C)c3ccc(C(F)(F)F)nc3)ncnc12
InChIInChI=1S/C20H17F3N6OS/c1-10(12-4-5-16(24-8-12)20(21,22)23)27-18-14-6-13(19-29-28-11(2)31-19)7-15(30-3)17(14)25-9-26-18/h4-10H,1-3H3,(H,25,26,27)/t10-/m1/s1
InChIKeyFZPIUEOGCINXLD-SNVBAGLBSA-N
XLogP5.05
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine?
The IUPAC name of 8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine (CID 175224351) is 8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine is COc1cc(-c2nnc(C)s2)cc2c(N[C@H](C)c3ccc(C(F)(F)F)nc3)ncnc12.
What is the InChIKey of 8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine?
The InChIKey is FZPIUEOGCINXLD-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H17F3N6OS/c1-10(12-4-5-16(24-8-12)20(21,22)23)27-18-14-6-13(19-29-28-11(2)31-19)7-15(30-3)17(14)25-9-26-18/h4-10H,1-3H3,(H,25,26,27)/t10-/m1/s1.
What are the key properties of 8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine?
8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine has a molecular weight of 446.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 175224351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).