N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide

C24H28F2N8O — CID 123905252

IUPACN'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide
SMILESCN(C)CC/N=C/CC(N)=Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccc(OC(F)F)cc1)CC2
InChIInChI=1S/C24H28F2N8O/c1-33(2)13-12-28-11-10-19(27)30-24-29-14-16-6-9-18-20(21(16)31-24)22(34(3)32-18)15-4-7-17(8-5-15)35-23(25)26/h4-5,7-8,11,14,23H,6,9-10,12-13H2,1-3H3,(H2,27,29,30,31)/b28-11+
InChIKeyFAZVGSRBSUWZCY-IPBVOBEMSA-N
MW482.54 g/mol
LogP3.26
Rot. Bonds9

About N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide

N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide (PubChem CID 123905252) has the molecular formula C24H28F2N8O and a molecular weight of 482.54 g/mol. Its IUPAC name is N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide.

Molecular Properties

Compound NameN'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide
PubChem CID123905252
Molecular FormulaC24H28F2N8O
Molecular Weight482.54 g/mol
Exact Mass482.24
IUPAC NameN'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide
SMILESCN(C)CC/N=C/CC(N)=Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccc(OC(F)F)cc1)CC2
InChIInChI=1S/C24H28F2N8O/c1-33(2)13-12-28-11-10-19(27)30-24-29-14-16-6-9-18-20(21(16)31-24)22(34(3)32-18)15-4-7-17(8-5-15)35-23(25)26/h4-5,7-8,11,14,23H,6,9-10,12-13H2,1-3H3,(H2,27,29,30,31)/b28-11+
InChIKeyFAZVGSRBSUWZCY-IPBVOBEMSA-N
XLogP3.26
TPSA106.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide?
The IUPAC name of N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide (CID 123905252) is N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide.
What is the SMILES notation for N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide?
The canonical SMILES for N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide is CN(C)CC/N=C/CC(N)=Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccc(OC(F)F)cc1)CC2.
What is the InChIKey of N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide?
The InChIKey is FAZVGSRBSUWZCY-IPBVOBEMSA-N. The full InChI is InChI=1S/C24H28F2N8O/c1-33(2)13-12-28-11-10-19(27)30-24-29-14-16-6-9-18-20(21(16)31-24)22(34(3)32-18)15-4-7-17(8-5-15)35-23(25)26/h4-5,7-8,11,14,23H,6,9-10,12-13H2,1-3H3,(H2,27,29,30,31)/b28-11+.
What are the key properties of N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide?
N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide has a molecular weight of 482.54 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-[2-(dimethylamino)ethylimino]propanimidamide is sourced from PubChem (CID 123905252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).