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

C20H25N5O — CID 53341523

IUPAC1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol
SMILESCc1ncnc(N2CCC(O)(C(C)C)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C20H25N5O/c1-14(2)20(26)8-10-25(11-9-20)19-17(15(3)23-13-24-19)6-4-16-5-7-18(21)22-12-16/h5,7,12-14,26H,8-11H2,1-3H3,(H2,21,22)
InChIKeyRSSUDDFRONALHO-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.15
Rot. Bonds2

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

1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol (PubChem CID 53341523) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol
PubChem CID53341523
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol
SMILESCc1ncnc(N2CCC(O)(C(C)C)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C20H25N5O/c1-14(2)20(26)8-10-25(11-9-20)19-17(15(3)23-13-24-19)6-4-16-5-7-18(21)22-12-16/h5,7,12-14,26H,8-11H2,1-3H3,(H2,21,22)
InChIKeyRSSUDDFRONALHO-UHFFFAOYSA-N
XLogP2.15
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.15
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-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol?
The IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol (CID 53341523) is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol.
What is the SMILES notation for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol?
The canonical SMILES for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol is Cc1ncnc(N2CCC(O)(C(C)C)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol?
The InChIKey is RSSUDDFRONALHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-14(2)20(26)8-10-25(11-9-20)19-17(15(3)23-13-24-19)6-4-16-5-7-18(21)22-12-16/h5,7,12-14,26H,8-11H2,1-3H3,(H2,21,22).
What are the key properties of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol?
1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol has a molecular weight of 351.45 g/mol, XLogP of 2.15, 2 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-methylpyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol is sourced from PubChem (CID 53341523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).