N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide

C25H27N6O3PS2 — CID 143572435

IUPACN-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide
SMILESC/C=C(\C#CC/C=C/p1sc2nc(-c3cnc4[nH]ccc4c3)nc(N3CCOCC3)c21)CNS(C)(=O)=O
InChIInChI=1S/C25H27N6O3PS2/c1-3-18(16-28-37(2,32)33)7-5-4-6-14-35-21-24(31-10-12-34-13-11-31)29-23(30-25(21)36-35)20-15-19-8-9-26-22(19)27-17-20/h3,6,8-9,14-15,17,28H,4,10-13,16H2,1-2H3,(H,26,27)/b14-6+,18-3+
InChIKeyIGSCUDHZCFZKEE-ZOTYVZBVSA-N
MW554.64 g/mol
LogP4.42
Rot. Bonds7

About N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide

N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide (PubChem CID 143572435) has the molecular formula C25H27N6O3PS2 and a molecular weight of 554.64 g/mol. Its IUPAC name is N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide
PubChem CID143572435
Molecular FormulaC25H27N6O3PS2
Molecular Weight554.64 g/mol
Exact Mass554.13
IUPAC NameN-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide
SMILESC/C=C(\C#CC/C=C/p1sc2nc(-c3cnc4[nH]ccc4c3)nc(N3CCOCC3)c21)CNS(C)(=O)=O
InChIInChI=1S/C25H27N6O3PS2/c1-3-18(16-28-37(2,32)33)7-5-4-6-14-35-21-24(31-10-12-34-13-11-31)29-23(30-25(21)36-35)20-15-19-8-9-26-22(19)27-17-20/h3,6,8-9,14-15,17,28H,4,10-13,16H2,1-2H3,(H,26,27)/b14-6+,18-3+
InChIKeyIGSCUDHZCFZKEE-ZOTYVZBVSA-N
XLogP4.42
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide with MolForge

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Related Compounds

N-methyl-1-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methanamine
CID 59592837
6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidine
CID 24995736
4-[6-methyl-5-[(6-morpholin-4-yl-3-pyridinyl)methylsulfanyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
CID 143572306
6,6-dimethyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
CID 57385104
4-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]morpholine
CID 141372459
methoxymethane;4-[6-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 143572067
(4-methylpiperazin-1-yl)-[3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone
CID 59592999
[3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-methylsulfonylmethanamine
CID 91176234
acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone
CID 143572074
4-[6-(2-methylsulfanylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
CID 143742170
(3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
CID 25175884
[4-[[8-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid
CID 66751450

Frequently Asked Questions

What is the IUPAC name of N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide?
The IUPAC name of N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide (CID 143572435) is N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide.
What is the SMILES notation for N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide?
The canonical SMILES for N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide is C/C=C(\C#CC/C=C/p1sc2nc(-c3cnc4[nH]ccc4c3)nc(N3CCOCC3)c21)CNS(C)(=O)=O.
What is the InChIKey of N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide?
The InChIKey is IGSCUDHZCFZKEE-ZOTYVZBVSA-N. The full InChI is InChI=1S/C25H27N6O3PS2/c1-3-18(16-28-37(2,32)33)7-5-4-6-14-35-21-24(31-10-12-34-13-11-31)29-23(30-25(21)36-35)20-15-19-8-9-26-22(19)27-17-20/h3,6,8-9,14-15,17,28H,4,10-13,16H2,1-2H3,(H,26,27)/b14-6+,18-3+.
What are the key properties of N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide?
N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide has a molecular weight of 554.64 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2E)-2-ethylidene-7-[5-morpholin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8-thia-2,4-diaza-7-phosphabicyclo[4.2.0]octa-1,3,5-trien-7-yl]hept-6-en-3-ynyl]methanesulfonamide is sourced from PubChem (CID 143572435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).