5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

C27H32BrN7O2S — CID 168933648

IUPAC5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC[C@H](Nc1ncnc2c1c(Br)cn2S(=O)(=O)c1ccc(C)cc1)c1cccc(N2C[C@@H](C)N[C@@H](C)C2)n1
InChIInChI=1S/C27H32BrN7O2S/c1-5-22(23-7-6-8-24(32-23)34-13-18(3)31-19(4)14-34)33-26-25-21(28)15-35(27(25)30-16-29-26)38(36,37)20-11-9-17(2)10-12-20/h6-12,15-16,18-19,22,31H,5,13-14H2,1-4H3,(H,29,30,33)/t18-,19+,22-/m0/s1
InChIKeyRGDXTAWIGZBGIK-JQVVWYNYSA-N
MW598.57 g/mol
LogP4.88
Rot. Bonds7

About 5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 168933648) has the molecular formula C27H32BrN7O2S and a molecular weight of 598.57 g/mol. Its IUPAC name is 5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID168933648
Molecular FormulaC27H32BrN7O2S
Molecular Weight598.57 g/mol
Exact Mass597.15
IUPAC Name5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC[C@H](Nc1ncnc2c1c(Br)cn2S(=O)(=O)c1ccc(C)cc1)c1cccc(N2C[C@@H](C)N[C@@H](C)C2)n1
InChIInChI=1S/C27H32BrN7O2S/c1-5-22(23-7-6-8-24(32-23)34-13-18(3)31-19(4)14-34)33-26-25-21(28)15-35(27(25)30-16-29-26)38(36,37)20-11-9-17(2)10-12-20/h6-12,15-16,18-19,22,31H,5,13-14H2,1-4H3,(H,29,30,33)/t18-,19+,22-/m0/s1
InChIKeyRGDXTAWIGZBGIK-JQVVWYNYSA-N
XLogP4.88
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

3-bromo-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 146169458
1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine
CID 67988152
7-(benzenesulfonyl)-5-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 135283806
methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
CID 158402016
[3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol
CID 86706954
3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
CID 123204549
3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123803331
3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
7-benzylsulfonyl-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 141235326
5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine
CID 164584549
4-[4-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]oxan-4-ol
CID 168933814
methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate
CID 175580443

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (CID 168933648) is 5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is CC[C@H](Nc1ncnc2c1c(Br)cn2S(=O)(=O)c1ccc(C)cc1)c1cccc(N2C[C@@H](C)N[C@@H](C)C2)n1.
What is the InChIKey of 5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RGDXTAWIGZBGIK-JQVVWYNYSA-N. The full InChI is InChI=1S/C27H32BrN7O2S/c1-5-22(23-7-6-8-24(32-23)34-13-18(3)31-19(4)14-34)33-26-25-21(28)15-35(27(25)30-16-29-26)38(36,37)20-11-9-17(2)10-12-20/h6-12,15-16,18-19,22,31H,5,13-14H2,1-4H3,(H,29,30,33)/t18-,19+,22-/m0/s1.
What are the key properties of 5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 598.57 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1S)-1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]propyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 168933648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).