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

C25H27N5O — CID 58073692

IUPAC1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-benzylpiperidin-4-ol
SMILESCCc1ncnc(N2CCC(O)(Cc3ccccc3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H27N5O/c1-2-22-21(10-8-20-9-11-23(26)27-17-20)24(29-18-28-22)30-14-12-25(31,13-15-30)16-19-6-4-3-5-7-19/h3-7,9,11,17-18,31H,2,12-16H2,1H3,(H2,26,27)
InChIKeySZTUBVKCQZZXLR-UHFFFAOYSA-N
MW413.53 g/mol
LogP2.99
Rot. Bonds4

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

1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-benzylpiperidin-4-ol (PubChem CID 58073692) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-benzylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-benzylpiperidin-4-ol
PubChem CID58073692
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-benzylpiperidin-4-ol
SMILESCCc1ncnc(N2CCC(O)(Cc3ccccc3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H27N5O/c1-2-22-21(10-8-20-9-11-23(26)27-17-20)24(29-18-28-22)30-14-12-25(31,13-15-30)16-19-6-4-3-5-7-19/h3-7,9,11,17-18,31H,2,12-16H2,1H3,(H2,26,27)
InChIKeySZTUBVKCQZZXLR-UHFFFAOYSA-N
XLogP2.99
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.99
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-benzylpiperidin-4-ol?
The IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-benzylpiperidin-4-ol (CID 58073692) is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-benzylpiperidin-4-ol.
What is the SMILES notation for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-benzylpiperidin-4-ol?
The canonical SMILES for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-benzylpiperidin-4-ol is CCc1ncnc(N2CCC(O)(Cc3ccccc3)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-benzylpiperidin-4-ol?
The InChIKey is SZTUBVKCQZZXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-2-22-21(10-8-20-9-11-23(26)27-17-20)24(29-18-28-22)30-14-12-25(31,13-15-30)16-19-6-4-3-5-7-19/h3-7,9,11,17-18,31H,2,12-16H2,1H3,(H2,26,27).
What are the key properties of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-benzylpiperidin-4-ol?
1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-benzylpiperidin-4-ol has a molecular weight of 413.53 g/mol, XLogP of 2.99, 4 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-benzylpiperidin-4-ol is sourced from PubChem (CID 58073692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).