1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol

C24H31N5O — CID 58073657

IUPAC1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol
SMILESCCc1ncnc(N2CCC(O)(C3CCCCC3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H31N5O/c1-2-21-20(10-8-18-9-11-22(25)26-16-18)23(28-17-27-21)29-14-12-24(30,13-15-29)19-6-4-3-5-7-19/h9,11,16-17,19,30H,2-7,12-15H2,1H3,(H2,25,26)
InChIKeyPXLMCGVYEIIIEO-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.33
Rot. Bonds3

About 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol

1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol (PubChem CID 58073657) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol
PubChem CID58073657
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol
SMILESCCc1ncnc(N2CCC(O)(C3CCCCC3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H31N5O/c1-2-21-20(10-8-18-9-11-22(25)26-16-18)23(28-17-27-21)29-14-12-24(30,13-15-29)19-6-4-3-5-7-19/h9,11,16-17,19,30H,2-7,12-15H2,1H3,(H2,25,26)
InChIKeyPXLMCGVYEIIIEO-UHFFFAOYSA-N
XLogP3.33
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
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 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol?
The IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol (CID 58073657) is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol.
What is the SMILES notation for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol?
The canonical SMILES for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol is CCc1ncnc(N2CCC(O)(C3CCCCC3)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol?
The InChIKey is PXLMCGVYEIIIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-2-21-20(10-8-18-9-11-22(25)26-16-18)23(28-17-27-21)29-14-12-24(30,13-15-29)19-6-4-3-5-7-19/h9,11,16-17,19,30H,2-7,12-15H2,1H3,(H2,25,26).
What are the key properties of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol?
1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol has a molecular weight of 405.55 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol is sourced from PubChem (CID 58073657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).