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

C21H24N8O2S — CID 171353559

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccn(C)n5)c4n3)cc2)CC1
InChIInChI=1S/C21H24N8O2S/c1-26-11-13-28(14-12-26)18-5-3-17(4-6-18)23-21-22-15-16-7-10-29(20(16)24-21)32(30,31)19-8-9-27(2)25-19/h3-10,15H,11-14H2,1-2H3,(H,22,23,24)
InChIKeyKKZLZOHIFUHFSI-UHFFFAOYSA-N
MW452.54 g/mol
LogP1.90
Rot. Bonds5

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 171353559) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID171353559
Molecular FormulaC21H24N8O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccn(C)n5)c4n3)cc2)CC1
InChIInChI=1S/C21H24N8O2S/c1-26-11-13-28(14-12-26)18-5-3-17(4-6-18)23-21-22-15-16-7-10-29(20(16)24-21)32(30,31)19-8-9-27(2)25-19/h3-10,15H,11-14H2,1-2H3,(H,22,23,24)
InChIKeyKKZLZOHIFUHFSI-UHFFFAOYSA-N
XLogP1.90
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[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 N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 171353559) is N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccn(C)n5)c4n3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is KKZLZOHIFUHFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c1-26-11-13-28(14-12-26)18-5-3-17(4-6-18)23-21-22-15-16-7-10-29(20(16)24-21)32(30,31)19-8-9-27(2)25-19/h3-10,15H,11-14H2,1-2H3,(H,22,23,24).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 452.54 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 171353559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).