N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

C27H32FN7O2S — CID 153465868

IUPACN-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cn(-c2cccc(NS(=O)(=O)C(C)(C)C)c2)c2nc(Nc3ccc(N4CCNCC4)c(F)c3)ncc12
InChIInChI=1S/C27H32FN7O2S/c1-18-17-35(21-7-5-6-20(14-21)33-38(36,37)27(2,3)4)25-22(18)16-30-26(32-25)31-19-8-9-24(23(28)15-19)34-12-10-29-11-13-34/h5-9,14-17,29,33H,10-13H2,1-4H3,(H,30,31,32)
InChIKeyIBDJRMMDCDUCFO-UHFFFAOYSA-N
MW537.67 g/mol
LogP4.56
Rot. Bonds6

About N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 153465868) has the molecular formula C27H32FN7O2S and a molecular weight of 537.67 g/mol. Its IUPAC name is N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID153465868
Molecular FormulaC27H32FN7O2S
Molecular Weight537.67 g/mol
Exact Mass537.23
IUPAC NameN-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cn(-c2cccc(NS(=O)(=O)C(C)(C)C)c2)c2nc(Nc3ccc(N4CCNCC4)c(F)c3)ncc12
InChIInChI=1S/C27H32FN7O2S/c1-18-17-35(21-7-5-6-20(14-21)33-38(36,37)27(2,3)4)25-22(18)16-30-26(32-25)31-19-8-9-24(23(28)15-19)34-12-10-29-11-13-34/h5-9,14-17,29,33H,10-13H2,1-4H3,(H,30,31,32)
InChIKeyIBDJRMMDCDUCFO-UHFFFAOYSA-N
XLogP4.56
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.56
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

N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465900
2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465767
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-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465741
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 150886798
1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 153465768
N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465817
N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465735
N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754277
N-[3-[[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 170657879
8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 66760744
1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde
CID 139408396

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 153465868) is N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is Cc1cn(-c2cccc(NS(=O)(=O)C(C)(C)C)c2)c2nc(Nc3ccc(N4CCNCC4)c(F)c3)ncc12.
What is the InChIKey of N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is IBDJRMMDCDUCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2S/c1-18-17-35(21-7-5-6-20(14-21)33-38(36,37)27(2,3)4)25-22(18)16-30-26(32-25)31-19-8-9-24(23(28)15-19)34-12-10-29-11-13-34/h5-9,14-17,29,33H,10-13H2,1-4H3,(H,30,31,32).
What are the key properties of N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 537.67 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 153465868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).