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

C25H25N7O4S — CID 154988908

IUPACN-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CS(=O)(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1
InChIInChI=1S/C25H25N7O4S/c1-2-23(33)29-19-7-8-20(26-14-19)15-37(34,35)31-18-5-3-17(4-6-18)22-13-21-24(30-22)27-16-28-25(21)32-9-11-36-12-10-32/h2-8,13-14,16,31H,1,9-12,15H2,(H,29,33)(H,27,28,30)
InChIKeySMQVSIIFNQVMHB-UHFFFAOYSA-N
MW519.59 g/mol
LogP2.92
Rot. Bonds8

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

N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide (PubChem CID 154988908) has the molecular formula C25H25N7O4S and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide
PubChem CID154988908
Molecular FormulaC25H25N7O4S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC NameN-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CS(=O)(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1
InChIInChI=1S/C25H25N7O4S/c1-2-23(33)29-19-7-8-20(26-14-19)15-37(34,35)31-18-5-3-17(4-6-18)22-13-21-24(30-22)27-16-28-25(21)32-9-11-36-12-10-32/h2-8,13-14,16,31H,1,9-12,15H2,(H,29,33)(H,27,28,30)
InChIKeySMQVSIIFNQVMHB-UHFFFAOYSA-N
XLogP2.92
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide (CID 154988908) is N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(CS(=O)(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.
What is the InChIKey of N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide?
The InChIKey is SMQVSIIFNQVMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4S/c1-2-23(33)29-19-7-8-20(26-14-19)15-37(34,35)31-18-5-3-17(4-6-18)22-13-21-24(30-22)27-16-28-25(21)32-9-11-36-12-10-32/h2-8,13-14,16,31H,1,9-12,15H2,(H,29,33)(H,27,28,30).
What are the key properties of N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide?
N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 519.59 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 154988908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).