2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide

C22H28N6O — CID 58073642

IUPAC2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C22H28N6O/c1-4-27(3)21(29)13-17-9-11-28(12-10-17)22-19(16(2)25-15-26-22)7-5-18-6-8-20(23)24-14-18/h6,8,14-15,17H,4,9-13H2,1-3H3,(H2,23,24)
InChIKeyDADRYUYRAVWOQT-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.25
Rot. Bonds4

About 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide

2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide (PubChem CID 58073642) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide
PubChem CID58073642
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C22H28N6O/c1-4-27(3)21(29)13-17-9-11-28(12-10-17)22-19(16(2)25-15-26-22)7-5-18-6-8-20(23)24-14-18/h6,8,14-15,17H,4,9-13H2,1-3H3,(H2,23,24)
InChIKeyDADRYUYRAVWOQT-UHFFFAOYSA-N
XLogP2.25
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide?
The IUPAC name of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide (CID 58073642) is 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide is CCN(C)C(=O)CC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1.
What is the InChIKey of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide?
The InChIKey is DADRYUYRAVWOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-4-27(3)21(29)13-17-9-11-28(12-10-17)22-19(16(2)25-15-26-22)7-5-18-6-8-20(23)24-14-18/h6,8,14-15,17H,4,9-13H2,1-3H3,(H2,23,24).
What are the key properties of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide?
2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide has a molecular weight of 392.51 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 58073642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).