4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C22H17N9O — CID 44568345

IUPAC4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCc2ccc(-c3cccnc3)cn2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C22H17N9O/c23-22-28-20-17(21-27-19(29-31(21)22)18-4-2-10-32-18)13-26-30(20)9-7-16-6-5-15(12-25-16)14-3-1-8-24-11-14/h1-6,8,10-13H,7,9H2,(H2,23,28)
InChIKeyWWSBZIYPSSONBC-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.02
Rot. Bonds5

About 4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 44568345) has the molecular formula C22H17N9O and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID44568345
Molecular FormulaC22H17N9O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCc2ccc(-c3cccnc3)cn2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C22H17N9O/c23-22-28-20-17(21-27-19(29-31(21)22)18-4-2-10-32-18)13-26-30(20)9-7-16-6-5-15(12-25-16)14-3-1-8-24-11-14/h1-6,8,10-13H,7,9H2,(H2,23,28)
InChIKeyWWSBZIYPSSONBC-UHFFFAOYSA-N
XLogP3.02
TPSA125.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 44568345) is 4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Nc1nc2c(cnn2CCc2ccc(-c3cccnc3)cn2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is WWSBZIYPSSONBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N9O/c23-22-28-20-17(21-27-19(29-31(21)22)18-4-2-10-32-18)13-26-30(20)9-7-16-6-5-15(12-25-16)14-3-1-8-24-11-14/h1-6,8,10-13H,7,9H2,(H2,23,28).
What are the key properties of 4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 423.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-10-[2-(5-pyridin-3-yl-2-pyridinyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 44568345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).