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

C29H33N7O4S — CID 154597607

IUPAC(E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(CS(=O)(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1
InChIInChI=1S/C29H33N7O4S/c1-35(2)13-3-4-27(37)32-23-9-5-21(6-10-23)19-41(38,39)34-24-11-7-22(8-12-24)26-18-25-28(33-26)30-20-31-29(25)36-14-16-40-17-15-36/h3-12,18,20,34H,13-17,19H2,1-2H3,(H,32,37)(H,30,31,33)/b4-3+
InChIKeyHLWIZUYZLRIENM-ONEGZZNKSA-N
MW575.70 g/mol
LogP3.46
Rot. Bonds10

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

(E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide (PubChem CID 154597607) has the molecular formula C29H33N7O4S and a molecular weight of 575.70 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide
PubChem CID154597607
Molecular FormulaC29H33N7O4S
Molecular Weight575.70 g/mol
Exact Mass575.23
IUPAC Name(E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(CS(=O)(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1
InChIInChI=1S/C29H33N7O4S/c1-35(2)13-3-4-27(37)32-23-9-5-21(6-10-23)19-41(38,39)34-24-11-7-22(8-12-24)26-18-25-28(33-26)30-20-31-29(25)36-14-16-40-17-15-36/h3-12,18,20,34H,13-17,19H2,1-2H3,(H,32,37)(H,30,31,33)/b4-3+
InChIKeyHLWIZUYZLRIENM-ONEGZZNKSA-N
XLogP3.46
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.70
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide (CID 154597607) is (E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(CS(=O)(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide?
The InChIKey is HLWIZUYZLRIENM-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H33N7O4S/c1-35(2)13-3-4-27(37)32-23-9-5-21(6-10-23)19-41(38,39)34-24-11-7-22(8-12-24)26-18-25-28(33-26)30-20-31-29(25)36-14-16-40-17-15-36/h3-12,18,20,34H,13-17,19H2,1-2H3,(H,32,37)(H,30,31,33)/b4-3+.
What are the key properties of (E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide has a molecular weight of 575.70 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]but-2-enamide is sourced from PubChem (CID 154597607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).