(E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide

C28H32N8O4S — CID 154988936

IUPAC(E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(CS(=O)(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1
InChIInChI=1S/C28H32N8O4S/c1-35(2)11-3-4-26(37)32-22-9-10-23(29-17-22)18-41(38,39)34-21-7-5-20(6-8-21)25-16-24-27(33-25)30-19-31-28(24)36-12-14-40-15-13-36/h3-10,16-17,19,34H,11-15,18H2,1-2H3,(H,32,37)(H,30,31,33)/b4-3+
InChIKeyXJOWVKXNITZAGN-ONEGZZNKSA-N
MW576.68 g/mol
LogP2.85
Rot. Bonds10

About (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide

(E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide (PubChem CID 154988936) has the molecular formula C28H32N8O4S and a molecular weight of 576.68 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide
PubChem CID154988936
Molecular FormulaC28H32N8O4S
Molecular Weight576.68 g/mol
Exact Mass576.23
IUPAC Name(E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(CS(=O)(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1
InChIInChI=1S/C28H32N8O4S/c1-35(2)11-3-4-26(37)32-22-9-10-23(29-17-22)18-41(38,39)34-21-7-5-20(6-8-21)25-16-24-27(33-25)30-19-31-28(24)36-12-14-40-15-13-36/h3-10,16-17,19,34H,11-15,18H2,1-2H3,(H,32,37)(H,30,31,33)/b4-3+
InChIKeyXJOWVKXNITZAGN-ONEGZZNKSA-N
XLogP2.85
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide (CID 154988936) is (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(CS(=O)(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide?
The InChIKey is XJOWVKXNITZAGN-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H32N8O4S/c1-35(2)11-3-4-26(37)32-22-9-10-23(29-17-22)18-41(38,39)34-21-7-5-20(6-8-21)25-16-24-27(33-25)30-19-31-28(24)36-12-14-40-15-13-36/h3-10,16-17,19,34H,11-15,18H2,1-2H3,(H,32,37)(H,30,31,33)/b4-3+.
What are the key properties of (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide has a molecular weight of 576.68 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]but-2-enamide is sourced from PubChem (CID 154988936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).