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

C24H25ClN6O3S — CID 175600138

IUPACN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nc32)c1
InChIInChI=1S/C24H25ClN6O3S/c1-29-10-12-30(13-11-29)22-7-6-18(14-21(22)25)27-24-26-16-17-8-9-31(23(17)28-24)35(32,33)20-5-3-4-19(15-20)34-2/h3-9,14-16H,10-13H2,1-2H3,(H,26,27,28)
InChIKeyASCCZLSTURKXDG-UHFFFAOYSA-N
MW513.02 g/mol
LogP3.83
Rot. Bonds6

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

N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 175600138) has the molecular formula C24H25ClN6O3S and a molecular weight of 513.02 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID175600138
Molecular FormulaC24H25ClN6O3S
Molecular Weight513.02 g/mol
Exact Mass512.14
IUPAC NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nc32)c1
InChIInChI=1S/C24H25ClN6O3S/c1-29-10-12-30(13-11-29)22-7-6-18(14-21(22)25)27-24-26-16-17-8-9-31(23(17)28-24)35(32,33)20-5-3-4-19(15-20)34-2/h3-9,14-16H,10-13H2,1-2H3,(H,26,27,28)
InChIKeyASCCZLSTURKXDG-UHFFFAOYSA-N
XLogP3.83
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-(3-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171352413
[4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 171357994
7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 171349227
N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 166642383
7-(benzenesulfonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171355489
N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465913
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646635
2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555941
7-(3-methoxyphenyl)sulfonyl-N-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 175600119
8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
CID 145360582
2-ethyl-1-(4-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555932
N-[2-chloro-5-[[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 130311600

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 175600138) is N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nc32)c1.
What is the InChIKey of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is ASCCZLSTURKXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3S/c1-29-10-12-30(13-11-29)22-7-6-18(14-21(22)25)27-24-26-16-17-8-9-31(23(17)28-24)35(32,33)20-5-3-4-19(15-20)34-2/h3-9,14-16H,10-13H2,1-2H3,(H,26,27,28).
What are the key properties of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 513.02 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 175600138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).