1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine

C25H23F2N5 — CID 156800548

IUPAC1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C#CC4(C)CC4)cccc32)c2c(F)cc(F)cc21
InChIInChI=1S/C25H23F2N5/c1-15(28)32-21-14-17(26)13-19(27)22(21)23(30-24(32)29)31-12-4-6-18-16(5-3-7-20(18)31)8-9-25(2)10-11-25/h3,5,7,13-14,28-29H,4,6,10-12H2,1-2H3/b28-15+,29-24+
InChIKeyQLKLHVGKRSISRN-ZXKSSVDBSA-N
MW431.49 g/mol
LogP4.88
Rot. Bonds1

About 1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine

1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine (PubChem CID 156800548) has the molecular formula C25H23F2N5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine.

Molecular Properties

Compound Name1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine
PubChem CID156800548
Molecular FormulaC25H23F2N5
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C#CC4(C)CC4)cccc32)c2c(F)cc(F)cc21
InChIInChI=1S/C25H23F2N5/c1-15(28)32-21-14-17(26)13-19(27)22(21)23(30-24(32)29)31-12-4-6-18-16(5-3-7-20(18)31)8-9-25(2)10-11-25/h3,5,7,13-14,28-29H,4,6,10-12H2,1-2H3/b28-15+,29-24+
InChIKeyQLKLHVGKRSISRN-ZXKSSVDBSA-N
XLogP4.88
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine
CID 156800695
1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine
CID 156800234
ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane
CID 156800213
CID 166548395
CID 166548395
4-[6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl]-1-ethanimidoyl-5,6-difluoroquinazolin-2-imine
CID 166549274
1-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine
CID 166547958
5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;bis(8-(3,3-dimethylbut-1-ynyl)-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine);6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 167593756
4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide
CID 171462915
tert-butyl N-[4-[1-(1-ethanimidoyl-6-fluoro-2-iminoquinazolin-4-yl)-7-fluoro-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]carbamate
CID 156800407
6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557369
6,7-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 165380567
5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
CID 156536598

Frequently Asked Questions

What is the IUPAC name of 1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine?
The IUPAC name of 1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine (CID 156800548) is 1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine.
What is the SMILES notation for 1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine?
The canonical SMILES for 1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine is [H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C#CC4(C)CC4)cccc32)c2c(F)cc(F)cc21.
What is the InChIKey of 1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine?
The InChIKey is QLKLHVGKRSISRN-ZXKSSVDBSA-N. The full InChI is InChI=1S/C25H23F2N5/c1-15(28)32-21-14-17(26)13-19(27)22(21)23(30-24(32)29)31-12-4-6-18-16(5-3-7-20(18)31)8-9-25(2)10-11-25/h3,5,7,13-14,28-29H,4,6,10-12H2,1-2H3/b28-15+,29-24+.
What are the key properties of 1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine?
1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine has a molecular weight of 431.49 g/mol, XLogP of 4.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethanimidoyl-5,7-difluoro-4-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]quinazolin-2-imine is sourced from PubChem (CID 156800548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).