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

C12H8N6O — CID 14458845

IUPAC4-(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
SMILESNc1nc2ccncc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C12H8N6O/c13-12-15-8-3-4-14-6-7(8)11-16-10(17-18(11)12)9-2-1-5-19-9/h1-6H,(H2,13,15)
InChIKeyPVMUALAPGAXYFE-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.51
Rot. Bonds1

About 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

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 (PubChem CID 14458845) has the molecular formula C12H8N6O and a molecular weight of 252.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID14458845
Molecular FormulaC12H8N6O
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name4-(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
SMILESNc1nc2ccncc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C12H8N6O/c13-12-15-8-3-4-14-6-7(8)11-16-10(17-18(11)12)9-2-1-5-19-9/h1-6H,(H2,13,15)
InChIKeyPVMUALAPGAXYFE-UHFFFAOYSA-N
XLogP1.51
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 14031894
4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 57402117
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
11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-amine
CID 57391694
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
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-3-methylbutanoic acid
CID 146327882
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
8-chloro-2,7-bis(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 110170648
1-[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]ethyl]piperidin-4-one
CID 21363908
(2S)-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]-N-methyl-2-phenylacetamide
CID 146186369
(E)-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]-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 166178121
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-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 157022609

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2ccncc2c2nc(-c3ccco3)nn12.
What is the InChIKey of 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?
The InChIKey is PVMUALAPGAXYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O/c13-12-15-8-3-4-14-6-7(8)11-16-10(17-18(11)12)9-2-1-5-19-9/h1-6H,(H2,13,15).
What are the key properties of 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?
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 has a molecular weight of 252.24 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14458845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).