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

C23H28N4O2 — CID 66634849

IUPACN-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCOCC1CCCN1c1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1
InChIInChI=1S/C23H28N4O2/c1-17(25-18(2)28)15-20-8-6-19(7-9-20)10-11-21-12-13-24-23(26-21)27-14-4-5-22(27)16-29-3/h6-9,12-13,17,22H,4-5,14-16H2,1-3H3,(H,25,28)
InChIKeyQUIKHZOETCGRAJ-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.56
Rot. Bonds6

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

N-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66634849) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66634849
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC NameN-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCOCC1CCCN1c1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1
InChIInChI=1S/C23H28N4O2/c1-17(25-18(2)28)15-20-8-6-19(7-9-20)10-11-21-12-13-24-23(26-21)27-14-4-5-22(27)16-29-3/h6-9,12-13,17,22H,4-5,14-16H2,1-3H3,(H,25,28)
InChIKeyQUIKHZOETCGRAJ-UHFFFAOYSA-N
XLogP2.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66634849) is N-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is COCC1CCCN1c1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1.
What is the InChIKey of N-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is QUIKHZOETCGRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-17(25-18(2)28)15-20-8-6-19(7-9-20)10-11-21-12-13-24-23(26-21)27-14-4-5-22(27)16-29-3/h6-9,12-13,17,22H,4-5,14-16H2,1-3H3,(H,25,28).
What are the key properties of N-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 392.50 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66634849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).