N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide

C22H26N4O — CID 66635010

IUPACN-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H26N4O/c1-17(24-18(2)27)16-20-8-6-19(7-9-20)10-11-21-12-13-23-22(25-21)26-14-4-3-5-15-26/h6-9,12-13,17H,3-5,14-16H2,1-2H3,(H,24,27)
InChIKeyKOSCKJIEVFLGIH-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.93
Rot. Bonds4

About N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635010) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635010
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC NameN-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H26N4O/c1-17(24-18(2)27)16-20-8-6-19(7-9-20)10-11-21-12-13-23-22(25-21)26-14-4-3-5-15-26/h6-9,12-13,17H,3-5,14-16H2,1-2H3,(H,24,27)
InChIKeyKOSCKJIEVFLGIH-UHFFFAOYSA-N
XLogP2.93
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide (CID 66635010) is N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCCC3)n2)cc1.
What is the InChIKey of N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is KOSCKJIEVFLGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-17(24-18(2)27)16-20-8-6-19(7-9-20)10-11-21-12-13-23-22(25-21)26-14-4-3-5-15-26/h6-9,12-13,17H,3-5,14-16H2,1-2H3,(H,24,27).
What are the key properties of N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 362.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).