N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide

C27H28N6O4S2 — CID 58497304

IUPACN-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide
SMILESCOc1ccc(-c2c[nH]c3ncnc(N4CCN(C(=S)Cc5ccc(S(=O)(=O)NC(C)=O)cc5)CC4)c23)cc1
InChIInChI=1S/C27H28N6O4S2/c1-18(34)31-39(35,36)22-9-3-19(4-10-22)15-24(38)32-11-13-33(14-12-32)27-25-23(16-28-26(25)29-17-30-27)20-5-7-21(37-2)8-6-20/h3-10,16-17H,11-15H2,1-2H3,(H,31,34)(H,28,29,30)
InChIKeyFOZDGZBIFFEQGI-UHFFFAOYSA-N
MW564.69 g/mol
LogP3.15
Rot. Bonds7

About N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide

N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide (PubChem CID 58497304) has the molecular formula C27H28N6O4S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide
PubChem CID58497304
Molecular FormulaC27H28N6O4S2
Molecular Weight564.69 g/mol
Exact Mass564.16
IUPAC NameN-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide
SMILESCOc1ccc(-c2c[nH]c3ncnc(N4CCN(C(=S)Cc5ccc(S(=O)(=O)NC(C)=O)cc5)CC4)c23)cc1
InChIInChI=1S/C27H28N6O4S2/c1-18(34)31-39(35,36)22-9-3-19(4-10-22)15-24(38)32-11-13-33(14-12-32)27-25-23(16-28-26(25)29-17-30-27)20-5-7-21(37-2)8-6-20/h3-10,16-17H,11-15H2,1-2H3,(H,31,34)(H,28,29,30)
InChIKeyFOZDGZBIFFEQGI-UHFFFAOYSA-N
XLogP3.15
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide (CID 58497304) is N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide is COc1ccc(-c2c[nH]c3ncnc(N4CCN(C(=S)Cc5ccc(S(=O)(=O)NC(C)=O)cc5)CC4)c23)cc1.
What is the InChIKey of N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide?
The InChIKey is FOZDGZBIFFEQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S2/c1-18(34)31-39(35,36)22-9-3-19(4-10-22)15-24(38)32-11-13-33(14-12-32)27-25-23(16-28-26(25)29-17-30-27)20-5-7-21(37-2)8-6-20/h3-10,16-17H,11-15H2,1-2H3,(H,31,34)(H,28,29,30).
What are the key properties of N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide?
N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide has a molecular weight of 564.69 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 58497304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).