3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide

C22H25F2N7O — CID 169150784

IUPAC3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide
SMILESCOc1cccc2c(/N=C(\N)C3CC(c4ccc(C(C)(N)C(F)F)nc4)C3)nc(N)nc12
InChIInChI=1S/C22H25F2N7O/c1-22(27,20(23)24)16-7-6-11(10-28-16)12-8-13(9-12)18(25)30-19-14-4-3-5-15(32-2)17(14)29-21(26)31-19/h3-7,10,12-13,20H,8-9,27H2,1-2H3,(H4,25,26,29,30,31)
InChIKeyJPAMREMGGCYVNV-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.24
Rot. Bonds6

About 3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide

3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide (PubChem CID 169150784) has the molecular formula C22H25F2N7O and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide.

Molecular Properties

Compound Name3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide
PubChem CID169150784
Molecular FormulaC22H25F2N7O
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide
SMILESCOc1cccc2c(/N=C(\N)C3CC(c4ccc(C(C)(N)C(F)F)nc4)C3)nc(N)nc12
InChIInChI=1S/C22H25F2N7O/c1-22(27,20(23)24)16-7-6-11(10-28-16)12-8-13(9-12)18(25)30-19-14-4-3-5-15(32-2)17(14)29-21(26)31-19/h3-7,10,12-13,20H,8-9,27H2,1-2H3,(H4,25,26,29,30,31)
InChIKeyJPAMREMGGCYVNV-UHFFFAOYSA-N
XLogP3.24
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide
CID 169150796
2-[3-[6-(2-aminopropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169150875
N'-(2-amino-8-methoxyquinazolin-4-yl)-3-(azepan-1-yl)-2,2-dimethylpropanimidamide
CID 123295175
3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide
CID 169151088
N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine
CID 169150735
N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[4,5-bis(ethenyl)-1-methylimidazol-2-yl]cyclopropane-1-carboximidamide
CID 169150948
N'-(2-amino-8-methoxyquinazolin-4-yl)-3-[2-(2-iminoethyl)-5,6-dihydro-4H-pyrimidin-1-yl]propanimidamide
CID 123395496
2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane
CID 169150876
1-(2-amino-8-methoxyquinazolin-4-yl)ethanone
CID 105470785
2-[3-[2-(aminomethyl)pyrimidin-5-yl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169150911
2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate
CID 175404091
2-amino-8-methoxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazoline-4-carboxamide
CID 122485352

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide?
The IUPAC name of 3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide (CID 169150784) is 3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide.
What is the SMILES notation for 3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide?
The canonical SMILES for 3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide is COc1cccc2c(/N=C(\N)C3CC(c4ccc(C(C)(N)C(F)F)nc4)C3)nc(N)nc12.
What is the InChIKey of 3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide?
The InChIKey is JPAMREMGGCYVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O/c1-22(27,20(23)24)16-7-6-11(10-28-16)12-8-13(9-12)18(25)30-19-14-4-3-5-15(32-2)17(14)29-21(26)31-19/h3-7,10,12-13,20H,8-9,27H2,1-2H3,(H4,25,26,29,30,31).
What are the key properties of 3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide?
3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide has a molecular weight of 441.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide is sourced from PubChem (CID 169150784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).