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

C26H27N7O4S2 — CID 25063084

IUPACN-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide
SMILESCOc1ccc(-c2c[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(C)=O)cc5)CC4)c23)cc1
InChIInChI=1S/C26H27N7O4S2/c1-17(34)31-39(35,36)21-9-5-19(6-10-21)30-26(38)33-13-11-32(12-14-33)25-23-22(15-27-24(23)28-16-29-25)18-3-7-20(37-2)8-4-18/h3-10,15-16H,11-14H2,1-2H3,(H,30,38)(H,31,34)(H,27,28,29)
InChIKeyRTBJIEIZLHXKIV-UHFFFAOYSA-N
MW565.68 g/mol
LogP2.98
Rot. Bonds6

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

N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide (PubChem CID 25063084) has the molecular formula C26H27N7O4S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide
PubChem CID25063084
Molecular FormulaC26H27N7O4S2
Molecular Weight565.68 g/mol
Exact Mass565.16
IUPAC NameN-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide
SMILESCOc1ccc(-c2c[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(C)=O)cc5)CC4)c23)cc1
InChIInChI=1S/C26H27N7O4S2/c1-17(34)31-39(35,36)21-9-5-19(6-10-21)30-26(38)33-13-11-32(12-14-33)25-23-22(15-27-24(23)28-16-29-25)18-3-7-20(37-2)8-4-18/h3-10,15-16H,11-14H2,1-2H3,(H,30,38)(H,31,34)(H,27,28,29)
InChIKeyRTBJIEIZLHXKIV-UHFFFAOYSA-N
XLogP2.98
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 52.98
H-Bond Donors ≤ 53
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-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide (CID 25063084) is N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide is COc1ccc(-c2c[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)NC(C)=O)cc5)CC4)c23)cc1.
What is the InChIKey of N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide?
The InChIKey is RTBJIEIZLHXKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4S2/c1-17(34)31-39(35,36)21-9-5-19(6-10-21)30-26(38)33-13-11-32(12-14-33)25-23-22(15-27-24(23)28-16-29-25)18-3-7-20(37-2)8-4-18/h3-10,15-16H,11-14H2,1-2H3,(H,30,38)(H,31,34)(H,27,28,29).
What are the key properties of N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide?
N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide has a molecular weight of 565.68 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide is sourced from PubChem (CID 25063084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).