N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine

C20H21N5 — CID 155001673

IUPACN-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine
SMILESC=C(Nc1ccccn1)N1c2nc(CC#CC)ccc2N2CCC1C2
InChIInChI=1S/C20H21N5/c1-3-4-7-16-9-10-18-20(23-16)25(17-11-13-24(18)14-17)15(2)22-19-8-5-6-12-21-19/h5-6,8-10,12,17H,2,7,11,13-14H2,1H3,(H,21,22)
InChIKeyDRMLJGDJSCUXNN-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.02
Rot. Bonds4

About N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine

N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine (PubChem CID 155001673) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine
PubChem CID155001673
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC NameN-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine
SMILESC=C(Nc1ccccn1)N1c2nc(CC#CC)ccc2N2CCC1C2
InChIInChI=1S/C20H21N5/c1-3-4-7-16-9-10-18-20(23-16)25(17-11-13-24(18)14-17)15(2)22-19-8-5-6-12-21-19/h5-6,8-10,12,17H,2,7,11,13-14H2,1H3,(H,21,22)
InChIKeyDRMLJGDJSCUXNN-UHFFFAOYSA-N
XLogP3.02
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine?
The IUPAC name of N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine (CID 155001673) is N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine.
What is the SMILES notation for N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine?
The canonical SMILES for N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine is C=C(Nc1ccccn1)N1c2nc(CC#CC)ccc2N2CCC1C2.
What is the InChIKey of N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine?
The InChIKey is DRMLJGDJSCUXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c1-3-4-7-16-9-10-18-20(23-16)25(17-11-13-24(18)14-17)15(2)22-19-8-5-6-12-21-19/h5-6,8-10,12,17H,2,7,11,13-14H2,1H3,(H,21,22).
What are the key properties of N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine?
N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine has a molecular weight of 331.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine is sourced from PubChem (CID 155001673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).