N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide

C24H20F4N6O2 — CID 88898270

IUPACN-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)C(F)(F)C(F)F
InChIInChI=1S/C24H20F4N6O2/c25-21(26)24(27,28)22(35)32-19-6-1-15(13-16(19)14-29)20-7-8-30-23(33-20)31-17-2-4-18(5-3-17)34-9-11-36-12-10-34/h1-8,13,21H,9-12H2,(H,32,35)(H,30,31,33)
InChIKeyVELUYJJGSLOGPD-UHFFFAOYSA-N
MW500.46 g/mol
LogP4.43
Rot. Bonds7

About N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide

N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide (PubChem CID 88898270) has the molecular formula C24H20F4N6O2 and a molecular weight of 500.46 g/mol. Its IUPAC name is N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide.

Molecular Properties

Compound NameN-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide
PubChem CID88898270
Molecular FormulaC24H20F4N6O2
Molecular Weight500.46 g/mol
Exact Mass500.16
IUPAC NameN-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)C(F)(F)C(F)F
InChIInChI=1S/C24H20F4N6O2/c25-21(26)24(27,28)22(35)32-19-6-1-15(13-16(19)14-29)20-7-8-30-23(33-20)31-17-2-4-18(5-3-17)34-9-11-36-12-10-34/h1-8,13,21H,9-12H2,(H,32,35)(H,30,31,33)
InChIKeyVELUYJJGSLOGPD-UHFFFAOYSA-N
XLogP4.43
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide 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-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide?
The IUPAC name of N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide (CID 88898270) is N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide.
What is the SMILES notation for N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide?
The canonical SMILES for N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide is N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)C(F)(F)C(F)F.
What is the InChIKey of N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide?
The InChIKey is VELUYJJGSLOGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O2/c25-21(26)24(27,28)22(35)32-19-6-1-15(13-16(19)14-29)20-7-8-30-23(33-20)31-17-2-4-18(5-3-17)34-9-11-36-12-10-34/h1-8,13,21H,9-12H2,(H,32,35)(H,30,31,33).
What are the key properties of N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide?
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide has a molecular weight of 500.46 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide is sourced from PubChem (CID 88898270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).