N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C24H26N6O3S — CID 73438271

IUPACN-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2S(C)=O)c1
InChIInChI=1S/C24H26N6O3S/c1-3-22(31)26-18-5-4-6-19(15-18)27-23-21(34(2)32)16-25-24(29-23)28-17-7-9-20(10-8-17)30-11-13-33-14-12-30/h3-10,15-16H,1,11-14H2,2H3,(H,26,31)(H2,25,27,28,29)
InChIKeyIKRQDDFBJRLOEH-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.66
Rot. Bonds8

About N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 73438271) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID73438271
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC NameN-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2S(C)=O)c1
InChIInChI=1S/C24H26N6O3S/c1-3-22(31)26-18-5-4-6-19(15-18)27-23-21(34(2)32)16-25-24(29-23)28-17-7-9-20(10-8-17)30-11-13-33-14-12-30/h3-10,15-16H,1,11-14H2,2H3,(H,26,31)(H2,25,27,28,29)
InChIKeyIKRQDDFBJRLOEH-UHFFFAOYSA-N
XLogP3.66
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]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-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 73438271) is N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2S(C)=O)c1.
What is the InChIKey of N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is IKRQDDFBJRLOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-3-22(31)26-18-5-4-6-19(15-18)27-23-21(34(2)32)16-25-24(29-23)28-17-7-9-20(10-8-17)30-11-13-33-14-12-30/h3-10,15-16H,1,11-14H2,2H3,(H,26,31)(H2,25,27,28,29).
What are the key properties of N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 478.58 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-methylsulfinyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 73438271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).