2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine

C17H21N7 — CID 88882255

IUPAC2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine
SMILESC#Cc1cnc(Nc2cc(NCC3CCCCN3)c(N)cn2)cn1
InChIInChI=1S/C17H21N7/c1-2-12-8-22-17(11-20-12)24-16-7-15(14(18)10-23-16)21-9-13-5-3-4-6-19-13/h1,7-8,10-11,13,19H,3-6,9,18H2,(H2,21,22,23,24)
InChIKeyUFVVSWJWRVMCQW-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.73
Rot. Bonds5

About 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine

2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine (PubChem CID 88882255) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine.

Molecular Properties

Compound Name2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine
PubChem CID88882255
Molecular FormulaC17H21N7
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC Name2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine
SMILESC#Cc1cnc(Nc2cc(NCC3CCCCN3)c(N)cn2)cn1
InChIInChI=1S/C17H21N7/c1-2-12-8-22-17(11-20-12)24-16-7-15(14(18)10-23-16)21-9-13-5-3-4-6-19-13/h1,7-8,10-11,13,19H,3-6,9,18H2,(H2,21,22,23,24)
InChIKeyUFVVSWJWRVMCQW-UHFFFAOYSA-N
XLogP1.73
TPSA100.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine?
The IUPAC name of 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine (CID 88882255) is 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine.
What is the SMILES notation for 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine?
The canonical SMILES for 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine is C#Cc1cnc(Nc2cc(NCC3CCCCN3)c(N)cn2)cn1.
What is the InChIKey of 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine?
The InChIKey is UFVVSWJWRVMCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7/c1-2-12-8-22-17(11-20-12)24-16-7-15(14(18)10-23-16)21-9-13-5-3-4-6-19-13/h1,7-8,10-11,13,19H,3-6,9,18H2,(H2,21,22,23,24).
What are the key properties of 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine?
2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine has a molecular weight of 323.40 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine is sourced from PubChem (CID 88882255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).