[5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone

C25H24ClN5O — CID 58072546

IUPAC[5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone
SMILESCCc1ncnc(-c2ccc(Cl)c(C(=O)N3CCCCC3)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H24ClN5O/c1-2-22-19(9-6-17-7-11-23(27)28-15-17)24(30-16-29-22)18-8-10-21(26)20(14-18)25(32)31-12-4-3-5-13-31/h7-8,10-11,14-16H,2-5,12-13H2,1H3,(H2,27,28)
InChIKeyDLLPQWJZBNBWJE-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.36
Rot. Bonds3

About [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone

[5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone (PubChem CID 58072546) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone
PubChem CID58072546
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name[5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone
SMILESCCc1ncnc(-c2ccc(Cl)c(C(=O)N3CCCCC3)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H24ClN5O/c1-2-22-19(9-6-17-7-11-23(27)28-15-17)24(30-16-29-22)18-8-10-21(26)20(14-18)25(32)31-12-4-3-5-13-31/h7-8,10-11,14-16H,2-5,12-13H2,1H3,(H2,27,28)
InChIKeyDLLPQWJZBNBWJE-UHFFFAOYSA-N
XLogP4.36
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone (CID 58072546) is [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone is CCc1ncnc(-c2ccc(Cl)c(C(=O)N3CCCCC3)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone?
The InChIKey is DLLPQWJZBNBWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O/c1-2-22-19(9-6-17-7-11-23(27)28-15-17)24(30-16-29-22)18-8-10-21(26)20(14-18)25(32)31-12-4-3-5-13-31/h7-8,10-11,14-16H,2-5,12-13H2,1H3,(H2,27,28).
What are the key properties of [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone?
[5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone has a molecular weight of 445.95 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58072546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).