N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine

C21H25F2N7O — CID 169150735

IUPACN'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine
SMILESCOc1cccc2c(/N=C/N)nc(N)nc12.NC(c1ccc(C2CCC2)nc1)C(F)F
InChIInChI=1S/C11H14F2N2.C10H11N5O/c12-11(13)10(14)8-4-5-9(15-6-8)7-2-1-3-7;1-16-7-4-2-3-6-8(7)14-10(12)15-9(6)13-5-11/h4-7,10-11H,1-3,14H2;2-5H,1H3,(H4,11,12,13,14,15)
InChIKeyPXDSBEUJPOQEFG-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.45
Rot. Bonds5

About N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine

N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine (PubChem CID 169150735) has the molecular formula C21H25F2N7O and a molecular weight of 429.48 g/mol. Its IUPAC name is N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine.

Molecular Properties

Compound NameN'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine
PubChem CID169150735
Molecular FormulaC21H25F2N7O
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC NameN'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine
SMILESCOc1cccc2c(/N=C/N)nc(N)nc12.NC(c1ccc(C2CCC2)nc1)C(F)F
InChIInChI=1S/C11H14F2N2.C10H11N5O/c12-11(13)10(14)8-4-5-9(15-6-8)7-2-1-3-7;1-16-7-4-2-3-6-8(7)14-10(12)15-9(6)13-5-11/h4-7,10-11H,1-3,14H2;2-5H,1H3,(H4,11,12,13,14,15)
InChIKeyPXDSBEUJPOQEFG-UHFFFAOYSA-N
XLogP3.45
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.45
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

3-[6-(2-amino-1,1-difluoropropan-2-yl)-3-pyridinyl]-N'-(2-amino-8-methoxyquinazolin-4-yl)cyclobutane-1-carboximidamide
CID 169150784
N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide
CID 169150796
2-cyclobutyl-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169150760
4-ethyl-8-methoxyquinazolin-2-amine
CID 105455342
N'-(2-amino-8-methoxyquinazolin-4-yl)-3-(azepan-1-yl)-2,2-dimethylpropanimidamide
CID 123295175
N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[4,5-bis(ethenyl)-1-methylimidazol-2-yl]cyclopropane-1-carboximidamide
CID 169150948
8-cyclopentyl-7-methoxy-5-methylquinazolin-2-amine
CID 11357339
1-(2-amino-8-methoxyquinazolin-4-yl)ethanone
CID 105470785
2-cyclopropyl-8-methoxy-N-methylquinolin-4-amine
CID 63357697
3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide
CID 169151088
N'-(2-amino-8-methoxyquinazolin-4-yl)-3-[2-(2-iminoethyl)-5,6-dihydro-4H-pyrimidin-1-yl]propanimidamide
CID 123395496
1-(5-methoxy-1,2,3,4-tetrahydroacridin-9-yl)ethanamine
CID 82451910

Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine?
The IUPAC name of N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine (CID 169150735) is N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine.
What is the SMILES notation for N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine?
The canonical SMILES for N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine is COc1cccc2c(/N=C/N)nc(N)nc12.NC(c1ccc(C2CCC2)nc1)C(F)F.
What is the InChIKey of N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine?
The InChIKey is PXDSBEUJPOQEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2.C10H11N5O/c12-11(13)10(14)8-4-5-9(15-6-8)7-2-1-3-7;1-16-7-4-2-3-6-8(7)14-10(12)15-9(6)13-5-11/h4-7,10-11H,1-3,14H2;2-5H,1H3,(H4,11,12,13,14,15).
What are the key properties of N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine?
N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine has a molecular weight of 429.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-8-methoxyquinazolin-4-yl)methanimidamide;1-(6-cyclobutyl-3-pyridinyl)-2,2-difluoroethanamine is sourced from PubChem (CID 169150735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).