1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one

C21H24N8O — CID 171147390

IUPAC1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESCc1cc(C)nc(Nc2cc(C3CCN(C(=O)C=Cc4cnc[nH]4)C3)nc(C)n2)n1
InChIInChI=1S/C21H24N8O/c1-13-8-14(2)25-21(24-13)28-19-9-18(26-15(3)27-19)16-6-7-29(11-16)20(30)5-4-17-10-22-12-23-17/h4-5,8-10,12,16H,6-7,11H2,1-3H3,(H,22,23)(H,24,25,26,27,28)
InChIKeyNVCWLPZGZNUYBN-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.69
Rot. Bonds5

About 1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one

1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one (PubChem CID 171147390) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
PubChem CID171147390
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESCc1cc(C)nc(Nc2cc(C3CCN(C(=O)C=Cc4cnc[nH]4)C3)nc(C)n2)n1
InChIInChI=1S/C21H24N8O/c1-13-8-14(2)25-21(24-13)28-19-9-18(26-15(3)27-19)16-6-7-29(11-16)20(30)5-4-17-10-22-12-23-17/h4-5,8-10,12,16H,6-7,11H2,1-3H3,(H,22,23)(H,24,25,26,27,28)
InChIKeyNVCWLPZGZNUYBN-UHFFFAOYSA-N
XLogP2.69
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one (CID 171147390) is 1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one is Cc1cc(C)nc(Nc2cc(C3CCN(C(=O)C=Cc4cnc[nH]4)C3)nc(C)n2)n1.
What is the InChIKey of 1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The InChIKey is NVCWLPZGZNUYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-13-8-14(2)25-21(24-13)28-19-9-18(26-15(3)27-19)16-6-7-29(11-16)20(30)5-4-17-10-22-12-23-17/h4-5,8-10,12,16H,6-7,11H2,1-3H3,(H,22,23)(H,24,25,26,27,28).
What are the key properties of 1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one has a molecular weight of 404.48 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 171147390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).