N-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

C23H28N4O — CID 66635009

IUPACN-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCCC3C)n2)cc1
InChIInChI=1S/C23H28N4O/c1-17(25-19(3)28)16-21-9-7-20(8-10-21)11-12-22-13-14-24-23(26-22)27-15-5-4-6-18(27)2/h7-10,13-14,17-18H,4-6,15-16H2,1-3H3,(H,25,28)
InChIKeyCEHPEUIEXVWRRG-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.32
Rot. Bonds4

About N-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635009) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635009
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC NameN-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCCC3C)n2)cc1
InChIInChI=1S/C23H28N4O/c1-17(25-19(3)28)16-21-9-7-20(8-10-21)11-12-22-13-14-24-23(26-22)27-15-5-4-6-18(27)2/h7-10,13-14,17-18H,4-6,15-16H2,1-3H3,(H,25,28)
InChIKeyCEHPEUIEXVWRRG-UHFFFAOYSA-N
XLogP3.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.32
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-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635009) is N-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCCC3C)n2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is CEHPEUIEXVWRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-17(25-19(3)28)16-21-9-7-20(8-10-21)11-12-22-13-14-24-23(26-22)27-15-5-4-6-18(27)2/h7-10,13-14,17-18H,4-6,15-16H2,1-3H3,(H,25,28).
What are the key properties of N-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 376.50 g/mol, XLogP of 3.32, 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-(2-methylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).