N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine

C23H24F2N8O — CID 25029201

IUPACN'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine
SMILESNCCCCN(CCn1ccc2c1nc(N)n1nc(-c3ccco3)nc21)c1ccc(F)cc1F
InChIInChI=1S/C23H24F2N8O/c24-15-5-6-18(17(25)14-15)31(9-2-1-8-26)11-12-32-10-7-16-21(32)29-23(27)33-22(16)28-20(30-33)19-4-3-13-34-19/h3-7,10,13-14H,1-2,8-9,11-12,26H2,(H2,27,29)
InChIKeyDJHRRLNLCVCIHC-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.44
Rot. Bonds9

About N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine

N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine (PubChem CID 25029201) has the molecular formula C23H24F2N8O and a molecular weight of 466.50 g/mol. Its IUPAC name is N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine
PubChem CID25029201
Molecular FormulaC23H24F2N8O
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC NameN'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine
SMILESNCCCCN(CCn1ccc2c1nc(N)n1nc(-c3ccco3)nc21)c1ccc(F)cc1F
InChIInChI=1S/C23H24F2N8O/c24-15-5-6-18(17(25)14-15)31(9-2-1-8-26)11-12-32-10-7-16-21(32)29-23(27)33-22(16)28-20(30-33)19-4-3-13-34-19/h3-7,10,13-14H,1-2,8-9,11-12,26H2,(H2,27,29)
InChIKeyDJHRRLNLCVCIHC-UHFFFAOYSA-N
XLogP3.44
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine with MolForge

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Related Compounds

10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 25019946
10-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 25020612
2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 14031894
4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 10587109
4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 57402117
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(4-fluorophenyl)acetaldehyde
CID 146327966
4-(furan-2-yl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-amine
CID 14458845
5-(3-fluorophenoxy)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 15729956
methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate
CID 146327986
5-N-(2-aminoethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 51051139
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid
CID 146327676
10-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 10126504

Frequently Asked Questions

What is the IUPAC name of N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine?
The IUPAC name of N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine (CID 25029201) is N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine.
What is the SMILES notation for N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine?
The canonical SMILES for N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine is NCCCCN(CCn1ccc2c1nc(N)n1nc(-c3ccco3)nc21)c1ccc(F)cc1F.
What is the InChIKey of N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine?
The InChIKey is DJHRRLNLCVCIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N8O/c24-15-5-6-18(17(25)14-15)31(9-2-1-8-26)11-12-32-10-7-16-21(32)29-23(27)33-22(16)28-20(30-33)19-4-3-13-34-19/h3-7,10,13-14H,1-2,8-9,11-12,26H2,(H2,27,29).
What are the key properties of N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine?
N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine has a molecular weight of 466.50 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-(2,4-difluorophenyl)butane-1,4-diamine is sourced from PubChem (CID 25029201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).