N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine

C26H24FN7O2S — CID 122438964

IUPACN-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC1CN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5cccc6cccnc56)c4n3)cc2F)CCN1
InChIInChI=1S/C26H24FN7O2S/c1-17-16-33(13-11-28-17)22-8-7-20(14-21(22)27)31-26-30-15-19-9-12-34(25(19)32-26)37(35,36)23-6-2-4-18-5-3-10-29-24(18)23/h2-10,12,14-15,17,28H,11,13,16H2,1H3,(H,30,31,32)
InChIKeyIWYTVGCTEUVJSH-UHFFFAOYSA-N
MW517.59 g/mol
LogP3.90
Rot. Bonds5

About N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine

N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 122438964) has the molecular formula C26H24FN7O2S and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID122438964
Molecular FormulaC26H24FN7O2S
Molecular Weight517.59 g/mol
Exact Mass517.17
IUPAC NameN-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC1CN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5cccc6cccnc56)c4n3)cc2F)CCN1
InChIInChI=1S/C26H24FN7O2S/c1-17-16-33(13-11-28-17)22-8-7-20(14-21(22)27)31-26-30-15-19-9-12-34(25(19)32-26)37(35,36)23-6-2-4-18-5-3-10-29-24(18)23/h2-10,12,14-15,17,28H,11,13,16H2,1H3,(H,30,31,32)
InChIKeyIWYTVGCTEUVJSH-UHFFFAOYSA-N
XLogP3.90
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 122438964) is N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine is CC1CN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5cccc6cccnc56)c4n3)cc2F)CCN1.
What is the InChIKey of N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is IWYTVGCTEUVJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2S/c1-17-16-33(13-11-28-17)22-8-7-20(14-21(22)27)31-26-30-15-19-9-12-34(25(19)32-26)37(35,36)23-6-2-4-18-5-3-10-29-24(18)23/h2-10,12,14-15,17,28H,11,13,16H2,1H3,(H,30,31,32).
What are the key properties of N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 517.59 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 122438964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).