7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C24H26N6O — CID 23646630

IUPAC7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cccc(-n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C24H26N6O/c1-28-12-14-29(15-13-28)20-8-6-19(7-9-20)26-24-25-17-18-10-11-30(23(18)27-24)21-4-3-5-22(16-21)31-2/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)
InChIKeyRTOLRZJVJBIABS-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.92
Rot. Bonds5

About 7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 23646630) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID23646630
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cccc(-n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C24H26N6O/c1-28-12-14-29(15-13-28)20-8-6-19(7-9-20)26-24-25-17-18-10-11-30(23(18)27-24)21-4-3-5-22(16-21)31-2/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)
InChIKeyRTOLRZJVJBIABS-UHFFFAOYSA-N
XLogP3.92
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine 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 7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 23646630) is 7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1cccc(-n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1.
What is the InChIKey of 7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is RTOLRZJVJBIABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-28-12-14-29(15-13-28)20-8-6-19(7-9-20)26-24-25-17-18-10-11-30(23(18)27-24)21-4-3-5-22(16-21)31-2/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27).
What are the key properties of 7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 414.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 23646630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).