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

C24H26N6O3S — CID 171353891

IUPAC7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1ccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
InChIInChI=1S/C24H26N6O3S/c1-28-13-15-29(16-14-28)20-5-3-19(4-6-20)26-24-25-17-18-11-12-30(23(18)27-24)34(31,32)22-9-7-21(33-2)8-10-22/h3-12,17H,13-16H2,1-2H3,(H,25,26,27)
InChIKeyBIFWTJYLGGGNSJ-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.17
Rot. Bonds6

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

7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 171353891) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID171353891
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1ccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
InChIInChI=1S/C24H26N6O3S/c1-28-13-15-29(16-14-28)20-5-3-19(4-6-20)26-24-25-17-18-11-12-30(23(18)27-24)34(31,32)22-9-7-21(33-2)8-10-22/h3-12,17H,13-16H2,1-2H3,(H,25,26,27)
InChIKeyBIFWTJYLGGGNSJ-UHFFFAOYSA-N
XLogP3.17
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.17
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)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646630
N-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 51002362
N-(2-methoxyphenyl)-7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11278547
4-[[1-(4-Methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]amino]phenol
CID 50940066
N-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-amine
CID 50940068
N-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-amine
CID 50940069
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolo[2,3-c]pyridin-7-amine
CID 58149816
N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(trifluoromethoxy)benzenesulfonamide
CID 67995988
4-ethoxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 70648399
3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70649115
1-(3-Methoxyphenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469185
N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911588

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 171353891) is 7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1ccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is BIFWTJYLGGGNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-28-13-15-29(16-14-28)20-5-3-19(4-6-20)26-24-25-17-18-11-12-30(23(18)27-24)34(31,32)22-9-7-21(33-2)8-10-22/h3-12,17H,13-16H2,1-2H3,(H,25,26,27).
What are the key properties of 7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 478.58 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 171353891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).