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

C24H26N6O2S — CID 23646632

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(S(C)(=O)=O)c5)c4n3)cc2)CC1
InChIInChI=1S/C24H26N6O2S/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)33(2,31)32/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)
InChIKeyPMKNWNBABNJCEO-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.32
Rot. Bonds5

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 23646632) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID23646632
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(S(C)(=O)=O)c5)c4n3)cc2)CC1
InChIInChI=1S/C24H26N6O2S/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)33(2,31)32/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)
InChIKeyPMKNWNBABNJCEO-UHFFFAOYSA-N
XLogP3.32
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

TG101209
CID 16722832
Cep-33779
CID 57336812
N-(2-(dimethylamino)ethyl)-4-((4-(imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-yl)amino)benzene-1-sulfonamide
CID 6539027
4-[(4-{2-Methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
CID 6539011
Sulfonamide deriv. 3a
CID 6539024
Sulfonamide deriv. 3e
CID 6539028
3-({4-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10273854
Way-208466
CID 10337743
7-cyclohexyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646624
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646631
3-({4-[(1,2-dimethyl-1H-1,3-benzodiazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949704
4-Azanyl-6-[[(1~{s})-1-[6-Fluoranyl-1-(3-Methylsulfonylphenyl)benzimidazol-2-Yl]ethyl]amino]pyrimidine-5-Carbonitrile
CID 58459197

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 23646632) is N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(S(C)(=O)=O)c5)c4n3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is PMKNWNBABNJCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/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)33(2,31)32/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 462.58 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 23646632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).