[3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

C23H26FN5O2 — CID 135485566

IUPAC[3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCCN(C)C)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C23H26FN5O2/c1-14-5-7-16(18(24)11-14)22(31)15-6-8-20(30)17(12-15)19-13-21(28-23(25)27-19)26-9-4-10-29(2)3/h5-8,11-13,30H,4,9-10H2,1-3H3,(H3,25,26,27,28)
InChIKeyQEQZZMGGRJEZBY-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.47
Rot. Bonds8

About [3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

[3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135485566) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is [3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135485566
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name[3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCCN(C)C)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C23H26FN5O2/c1-14-5-7-16(18(24)11-14)22(31)15-6-8-20(30)17(12-15)19-13-21(28-23(25)27-19)26-9-4-10-29(2)3/h5-8,11-13,30H,4,9-10H2,1-3H3,(H3,25,26,27,28)
InChIKeyQEQZZMGGRJEZBY-UHFFFAOYSA-N
XLogP3.47
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone 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 [3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135485566) is [3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCCN(C)C)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is QEQZZMGGRJEZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-14-5-7-16(18(24)11-14)22(31)15-6-8-20(30)17(12-15)19-13-21(28-23(25)27-19)26-9-4-10-29(2)3/h5-8,11-13,30H,4,9-10H2,1-3H3,(H3,25,26,27,28).
What are the key properties of [3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 423.49 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135485566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).