N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide

C26H29N7O2S — CID 153465927

IUPACN-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide
SMILESCc1ccc(-n2ccc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C26H29N7O2S/c1-18-2-5-22(16-24(18)31-36(34,35)23-8-9-23)33-13-10-19-17-28-26(30-25(19)33)29-20-3-6-21(7-4-20)32-14-11-27-12-15-32/h2-7,10,13,16-17,23,27,31H,8-9,11-12,14-15H2,1H3,(H,28,29,30)
InChIKeyUBNAUJYQXODZRL-UHFFFAOYSA-N
MW503.63 g/mol
LogP3.79
Rot. Bonds7

About N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide

N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide (PubChem CID 153465927) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide
PubChem CID153465927
Molecular FormulaC26H29N7O2S
Molecular Weight503.63 g/mol
Exact Mass503.21
IUPAC NameN-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide
SMILESCc1ccc(-n2ccc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C26H29N7O2S/c1-18-2-5-22(16-24(18)31-36(34,35)23-8-9-23)33-13-10-19-17-28-26(30-25(19)33)29-20-3-6-21(7-4-20)32-14-11-27-12-15-32/h2-7,10,13,16-17,23,27,31H,8-9,11-12,14-15H2,1H3,(H,28,29,30)
InChIKeyUBNAUJYQXODZRL-UHFFFAOYSA-N
XLogP3.79
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 53.79
H-Bond Donors ≤ 53
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

2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465767
4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 153465803
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465858
N-(4-piperazin-1-ylphenyl)cyclopropanesulfonamide
CID 64554918
N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465900
N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 140802738
1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636
N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 67207259
N-(4-piperazin-1-ylphenyl)cyclopentanesulfonamide
CID 105360645
1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 153465768
8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 151718666
3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 166545794

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide (CID 153465927) is N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide is Cc1ccc(-n2ccc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)cc1NS(=O)(=O)C1CC1.
What is the InChIKey of N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is UBNAUJYQXODZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-18-2-5-22(16-24(18)31-36(34,35)23-8-9-23)33-13-10-19-17-28-26(30-25(19)33)29-20-3-6-21(7-4-20)32-14-11-27-12-15-32/h2-7,10,13,16-17,23,27,31H,8-9,11-12,14-15H2,1H3,(H,28,29,30).
What are the key properties of N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide?
N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 503.63 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 153465927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).