2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C21H20F3N7O — CID 169150950

IUPAC2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(C3CC(c4ccc([C@H](N)C(F)(F)F)cn4)C3)nc21
InChIInChI=1S/C21H20F3N7O/c1-32-15-4-2-3-13-16(15)28-20(26)31-19(13)29-18(30-31)12-7-11(8-12)14-6-5-10(9-27-14)17(25)21(22,23)24/h2-6,9,11-12,17H,7-8,25H2,1H3,(H2,26,28)/t11?,12?,17-/m0/s1
InChIKeyQLTXOPJPGJLXGW-MFGLSYLJSA-N
MW443.43 g/mol
LogP3.49
Rot. Bonds4

About 2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 169150950) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID169150950
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(C3CC(c4ccc([C@H](N)C(F)(F)F)cn4)C3)nc21
InChIInChI=1S/C21H20F3N7O/c1-32-15-4-2-3-13-16(15)28-20(26)31-19(13)29-18(30-31)12-7-11(8-12)14-6-5-10(9-27-14)17(25)21(22,23)24/h2-6,9,11-12,17H,7-8,25H2,1H3,(H2,26,28)/t11?,12?,17-/m0/s1
InChIKeyQLTXOPJPGJLXGW-MFGLSYLJSA-N
XLogP3.49
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 169150950) is 2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc(C3CC(c4ccc([C@H](N)C(F)(F)F)cn4)C3)nc21.
What is the InChIKey of 2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is QLTXOPJPGJLXGW-MFGLSYLJSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-32-15-4-2-3-13-16(15)28-20(26)31-19(13)29-18(30-31)12-7-11(8-12)14-6-5-10(9-27-14)17(25)21(22,23)24/h2-6,9,11-12,17H,7-8,25H2,1H3,(H2,26,28)/t11?,12?,17-/m0/s1.
What are the key properties of 2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 443.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 169150950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).