[4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H26N6O4S — CID 171357994

IUPAC[4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C25H26N6O4S/c1-29-12-14-30(15-13-29)24(32)18-6-8-20(9-7-18)27-25-26-17-19-10-11-31(23(19)28-25)36(33,34)22-5-3-4-21(16-22)35-2/h3-11,16-17H,12-15H2,1-2H3,(H,26,27,28)
InChIKeyGQNPNDSRBNMIIV-UHFFFAOYSA-N
MW506.59 g/mol
LogP2.81
Rot. Bonds6

About [4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 171357994) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is [4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID171357994
Molecular FormulaC25H26N6O4S
Molecular Weight506.59 g/mol
Exact Mass506.17
IUPAC Name[4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C25H26N6O4S/c1-29-12-14-30(15-13-29)24(32)18-6-8-20(9-7-18)27-25-26-17-19-10-11-31(23(19)28-25)36(33,34)22-5-3-4-21(16-22)35-2/h3-11,16-17H,12-15H2,1-2H3,(H,26,27,28)
InChIKeyGQNPNDSRBNMIIV-UHFFFAOYSA-N
XLogP2.81
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 175600138
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
6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10006987
N-(4-methoxyphenyl)-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 7908038
[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387714
N-[4-(azepane-1-carbonyl)phenyl]-3-methoxybenzenesulfonamide
CID 984646
5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile
CID 66599413
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286437

Frequently Asked Questions

What is the IUPAC name of [4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 171357994) is [4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)nc32)c1.
What is the InChIKey of [4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GQNPNDSRBNMIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-29-12-14-30(15-13-29)24(32)18-6-8-20(9-7-18)27-25-26-17-19-10-11-31(23(19)28-25)36(33,34)22-5-3-4-21(16-22)35-2/h3-11,16-17H,12-15H2,1-2H3,(H,26,27,28).
What are the key properties of [4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 506.59 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 171357994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).