N-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide

C23H24N4OS — CID 166342696

IUPACN-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide
SMILESC#CCN(Cc1ccc(C)cc1)C(=O)C1CCCN1c1ncnc2sc(C)cc12
InChIInChI=1S/C23H24N4OS/c1-4-11-26(14-18-9-7-16(2)8-10-18)23(28)20-6-5-12-27(20)21-19-13-17(3)29-22(19)25-15-24-21/h1,7-10,13,15,20H,5-6,11-12,14H2,2-3H3
InChIKeyOWYNNZLSEYBKOI-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.94
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide

N-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide (PubChem CID 166342696) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide
PubChem CID166342696
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC NameN-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide
SMILESC#CCN(Cc1ccc(C)cc1)C(=O)C1CCCN1c1ncnc2sc(C)cc12
InChIInChI=1S/C23H24N4OS/c1-4-11-26(14-18-9-7-16(2)8-10-18)23(28)20-6-5-12-27(20)21-19-13-17(3)29-22(19)25-15-24-21/h1,7-10,13,15,20H,5-6,11-12,14H2,2-3H3
InChIKeyOWYNNZLSEYBKOI-UHFFFAOYSA-N
XLogP3.94
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
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-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide (CID 166342696) is N-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide is C#CCN(Cc1ccc(C)cc1)C(=O)C1CCCN1c1ncnc2sc(C)cc12.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide?
The InChIKey is OWYNNZLSEYBKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-4-11-26(14-18-9-7-16(2)8-10-18)23(28)20-6-5-12-27(20)21-19-13-17(3)29-22(19)25-15-24-21/h1,7-10,13,15,20H,5-6,11-12,14H2,2-3H3.
What are the key properties of N-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide?
N-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-prop-2-ynylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166342696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).