N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide

C25H22F2N4O2 — CID 137301883

IUPACN-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(F)c(-c2nc(-c3ccc(C#CC4CC4)nc3)cc(=O)[nH]2)c1F
InChIInChI=1S/C25H22F2N4O2/c1-14(2)25(33)29-13-17-7-10-19(26)22(23(17)27)24-30-20(11-21(32)31-24)16-6-9-18(28-12-16)8-5-15-3-4-15/h6-7,9-12,14-15H,3-4,13H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyQCKGWLKDKSRING-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.81
Rot. Bonds5

About N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide

N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide (PubChem CID 137301883) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
PubChem CID137301883
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC NameN-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(F)c(-c2nc(-c3ccc(C#CC4CC4)nc3)cc(=O)[nH]2)c1F
InChIInChI=1S/C25H22F2N4O2/c1-14(2)25(33)29-13-17-7-10-19(26)22(23(17)27)24-30-20(11-21(32)31-24)16-6-9-18(28-12-16)8-5-15-3-4-15/h6-7,9-12,14-15H,3-4,13H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyQCKGWLKDKSRING-UHFFFAOYSA-N
XLogP3.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
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-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide (CID 137301883) is N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(F)c(-c2nc(-c3ccc(C#CC4CC4)nc3)cc(=O)[nH]2)c1F.
What is the InChIKey of N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
The InChIKey is QCKGWLKDKSRING-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c1-14(2)25(33)29-13-17-7-10-19(26)22(23(17)27)24-30-20(11-21(32)31-24)16-6-9-18(28-12-16)8-5-15-3-4-15/h6-7,9-12,14-15H,3-4,13H2,1-2H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 448.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137301883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).