N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide

C17H16F3N7O — CID 169150796

IUPACN'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide
SMILESCOc1cccc2c(/N=C(\N)C3CC3c3cn[nH]c3C(F)(F)F)nc(N)nc12
InChIInChI=1S/C17H16F3N7O/c1-28-11-4-2-3-7-12(11)24-16(22)26-15(7)25-14(21)9-5-8(9)10-6-23-27-13(10)17(18,19)20/h2-4,6,8-9H,5H2,1H3,(H,23,27)(H4,21,22,24,25,26)
InChIKeyKXZQZUHQDMSQEI-UHFFFAOYSA-N
MW391.36 g/mol
LogP2.75
Rot. Bonds4

About N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide

N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide (PubChem CID 169150796) has the molecular formula C17H16F3N7O and a molecular weight of 391.36 g/mol. Its IUPAC name is N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide.

Molecular Properties

Compound NameN'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide
PubChem CID169150796
Molecular FormulaC17H16F3N7O
Molecular Weight391.36 g/mol
Exact Mass391.14
IUPAC NameN'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide
SMILESCOc1cccc2c(/N=C(\N)C3CC3c3cn[nH]c3C(F)(F)F)nc(N)nc12
InChIInChI=1S/C17H16F3N7O/c1-28-11-4-2-3-7-12(11)24-16(22)26-15(7)25-14(21)9-5-8(9)10-6-23-27-13(10)17(18,19)20/h2-4,6,8-9H,5H2,1H3,(H,23,27)(H4,21,22,24,25,26)
InChIKeyKXZQZUHQDMSQEI-UHFFFAOYSA-N
XLogP2.75
TPSA128.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide?
The IUPAC name of N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide (CID 169150796) is N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide.
What is the SMILES notation for N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide?
The canonical SMILES for N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide is COc1cccc2c(/N=C(\N)C3CC3c3cn[nH]c3C(F)(F)F)nc(N)nc12.
What is the InChIKey of N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide?
The InChIKey is KXZQZUHQDMSQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O/c1-28-11-4-2-3-7-12(11)24-16(22)26-15(7)25-14(21)9-5-8(9)10-6-23-27-13(10)17(18,19)20/h2-4,6,8-9H,5H2,1H3,(H,23,27)(H4,21,22,24,25,26).
What are the key properties of N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide?
N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide has a molecular weight of 391.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclopropane-1-carboximidamide is sourced from PubChem (CID 169150796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).