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

C22H28N6O2 — CID 58073718

IUPAC2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C22H28N6O2/c1-16-19(5-3-18-4-6-20(23)25-14-18)22(27-15-26-16)28-10-7-17(8-11-28)13-21(29)24-9-12-30-2/h4,6,14-15,17H,7-13H2,1-2H3,(H2,23,25)(H,24,29)
InChIKeyMURCCNXHADPEQR-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.53
Rot. Bonds6

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

2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 58073718) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-(2-methoxyethyl)acetamide
PubChem CID58073718
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C22H28N6O2/c1-16-19(5-3-18-4-6-20(23)25-14-18)22(27-15-26-16)28-10-7-17(8-11-28)13-21(29)24-9-12-30-2/h4,6,14-15,17H,7-13H2,1-2H3,(H2,23,25)(H,24,29)
InChIKeyMURCCNXHADPEQR-UHFFFAOYSA-N
XLogP1.53
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-(2-methoxyethyl)acetamide (CID 58073718) is 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=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-(2-methoxyethyl)acetamide?
The InChIKey is MURCCNXHADPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-16-19(5-3-18-4-6-20(23)25-14-18)22(27-15-26-16)28-10-7-17(8-11-28)13-21(29)24-9-12-30-2/h4,6,14-15,17H,7-13H2,1-2H3,(H2,23,25)(H,24,29).
What are the key properties of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-(2-methoxyethyl)acetamide?
2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 408.51 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methoxyethyl)acetamide is sourced from PubChem (CID 58073718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).