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

C25H22F4N6 — CID 166549274

IUPAC4-[6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl]-1-ethanimidoyl-5,6-difluoroquinazolin-2-imine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCCc3c(C#CC4(C(F)F)CC4)cncc32)c2c(F)c(F)ccc21
InChIInChI=1S/C25H22F4N6/c1-14(30)35-18-6-5-17(26)21(27)20(18)22(33-24(35)31)34-11-3-2-4-16-15(12-32-13-19(16)34)7-8-25(9-10-25)23(28)29/h5-6,12-13,23,30-31H,2-4,9-11H2,1H3/b30-14+,31-24+
InChIKeyAYJBDRXAUOYBKJ-ITAPNGCNSA-N
MW482.49 g/mol
LogP4.91
Rot. Bonds2

About 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

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 (PubChem CID 166549274) has the molecular formula C25H22F4N6 and a molecular weight of 482.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl]-1-ethanimidoyl-5,6-difluoroquinazolin-2-imine
PubChem CID166549274
Molecular FormulaC25H22F4N6
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Name4-[6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl]-1-ethanimidoyl-5,6-difluoroquinazolin-2-imine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCCc3c(C#CC4(C(F)F)CC4)cncc32)c2c(F)c(F)ccc21
InChIInChI=1S/C25H22F4N6/c1-14(30)35-18-6-5-17(26)21(27)20(18)22(33-24(35)31)34-11-3-2-4-16-15(12-32-13-19(16)34)7-8-25(9-10-25)23(28)29/h5-6,12-13,23,30-31H,2-4,9-11H2,1H3/b30-14+,31-24+
InChIKeyAYJBDRXAUOYBKJ-ITAPNGCNSA-N
XLogP4.91
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C)n1/c(=N/[H])nc(N2CCCCc3c(C#CC4(C(F)F)CC4)cncc32)c2c(F)c(F)ccc21.
What is the InChIKey of 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?
The InChIKey is AYJBDRXAUOYBKJ-ITAPNGCNSA-N. The full InChI is InChI=1S/C25H22F4N6/c1-14(30)35-18-6-5-17(26)21(27)20(18)22(33-24(35)31)34-11-3-2-4-16-15(12-32-13-19(16)34)7-8-25(9-10-25)23(28)29/h5-6,12-13,23,30-31H,2-4,9-11H2,1H3/b30-14+,31-24+.
What are the key properties of 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?
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 has a molecular weight of 482.49 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166549274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).