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

C22H23F2N7O — CID 169150718

IUPAC2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(C3CC(c4ccc(C(C)(N)C(F)F)nc4)C3)nc21
InChIInChI=1S/C22H23F2N7O/c1-22(26,20(23)24)16-7-6-11(10-27-16)12-8-13(9-12)18-29-19-14-4-3-5-15(32-2)17(14)28-21(25)31(19)30-18/h3-7,10,12-13,20H,8-9,26H2,1-2H3,(H2,25,28)
InChIKeyKTAUCYRCBGGBKM-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.36
Rot. Bonds5

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

2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 169150718) has the molecular formula C22H23F2N7O and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID169150718
Molecular FormulaC22H23F2N7O
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(C3CC(c4ccc(C(C)(N)C(F)F)nc4)C3)nc21
InChIInChI=1S/C22H23F2N7O/c1-22(26,20(23)24)16-7-6-11(10-27-16)12-8-13(9-12)18-29-19-14-4-3-5-15(32-2)17(14)28-21(25)31(19)30-18/h3-7,10,12-13,20H,8-9,26H2,1-2H3,(H2,25,28)
InChIKeyKTAUCYRCBGGBKM-UHFFFAOYSA-N
XLogP3.36
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-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-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 169150718) is 2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc(C3CC(c4ccc(C(C)(N)C(F)F)nc4)C3)nc21.
What is the InChIKey of 2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is KTAUCYRCBGGBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O/c1-22(26,20(23)24)16-7-6-11(10-27-16)12-8-13(9-12)18-29-19-14-4-3-5-15(32-2)17(14)28-21(25)31(19)30-18/h3-7,10,12-13,20H,8-9,26H2,1-2H3,(H2,25,28).
What are the key properties of 2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 439.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 169150718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).