5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one

C23H30FN5O2 — CID 158645095

IUPAC5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)CCCCN(C)C)n(C)c12
InChIInChI=1S/C23H30FN5O2/c1-15(2)31-21-12-16(24)9-10-17(21)27-23-22-18(25-14-26-23)13-19(29(22)5)20(30)8-6-7-11-28(3)4/h9-10,12-15H,6-8,11H2,1-5H3,(H,25,26,27)
InChIKeyIAWBSYOQSWQINX-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.55
Rot. Bonds10

About 5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one

5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one (PubChem CID 158645095) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one.

Molecular Properties

Compound Name5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one
PubChem CID158645095
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)CCCCN(C)C)n(C)c12
InChIInChI=1S/C23H30FN5O2/c1-15(2)31-21-12-16(24)9-10-17(21)27-23-22-18(25-14-26-23)13-19(29(22)5)20(30)8-6-7-11-28(3)4/h9-10,12-15H,6-8,11H2,1-5H3,(H,25,26,27)
InChIKeyIAWBSYOQSWQINX-UHFFFAOYSA-N
XLogP4.55
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-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 5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one?
The IUPAC name of 5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one (CID 158645095) is 5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one.
What is the SMILES notation for 5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one?
The canonical SMILES for 5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one is CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)CCCCN(C)C)n(C)c12.
What is the InChIKey of 5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one?
The InChIKey is IAWBSYOQSWQINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-15(2)31-21-12-16(24)9-10-17(21)27-23-22-18(25-14-26-23)13-19(29(22)5)20(30)8-6-7-11-28(3)4/h9-10,12-15H,6-8,11H2,1-5H3,(H,25,26,27).
What are the key properties of 5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one?
5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one has a molecular weight of 427.52 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one is sourced from PubChem (CID 158645095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).