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

C21H27N5O — CID 53341522

IUPAC1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol
SMILESCCc1ncnc(N2CCC(O)(C(C)C)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H27N5O/c1-4-18-17(7-5-16-6-8-19(22)23-13-16)20(25-14-24-18)26-11-9-21(27,10-12-26)15(2)3/h6,8,13-15,27H,4,9-12H2,1-3H3,(H2,22,23)
InChIKeyKFBFILUFBJUNRT-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.40
Rot. Bonds3

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

1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol (PubChem CID 53341522) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol
PubChem CID53341522
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol
SMILESCCc1ncnc(N2CCC(O)(C(C)C)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H27N5O/c1-4-18-17(7-5-16-6-8-19(22)23-13-16)20(25-14-24-18)26-11-9-21(27,10-12-26)15(2)3/h6,8,13-15,27H,4,9-12H2,1-3H3,(H2,22,23)
InChIKeyKFBFILUFBJUNRT-UHFFFAOYSA-N
XLogP2.40
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.40
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-propan-2-ylpiperidin-4-ol?
The IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol (CID 53341522) is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol.
What is the SMILES notation for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol?
The canonical SMILES for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol is CCc1ncnc(N2CCC(O)(C(C)C)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol?
The InChIKey is KFBFILUFBJUNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-4-18-17(7-5-16-6-8-19(22)23-13-16)20(25-14-24-18)26-11-9-21(27,10-12-26)15(2)3/h6,8,13-15,27H,4,9-12H2,1-3H3,(H2,22,23).
What are the key properties of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol?
1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol has a molecular weight of 365.48 g/mol, XLogP of 2.40, 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-propan-2-ylpiperidin-4-ol is sourced from PubChem (CID 53341522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).