N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C24H23ClF2N6O2 — CID 118475649

About N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475649) has the molecular formula C24H23ClF2N6O2 and a molecular weight of 500.94 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 118475649
• Molecular Formula: C24H23ClF2N6O2
• Molecular Weight: 500.94 g/mol
• Exact Mass: 500.15
• IUPAC Name: N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCOCC4)c(F)c3)ncc2Cl)c1
• InChI: InChI=1S/C24H23ClF2N6O2/c1-2-21(34)30-16-5-3-4-15(10-16)13-28-23-18(25)14-29-24(32-23)31-17-11-19(26)22(20(27)12-17)33-6-8-35-9-7-33/h2-5,10-12,14H,1,6-9,13H2,(H,30,34)(H2,28,29,31,32)
• InChIKey: HJOAVUHTQSUCDC-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.94
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475649) is N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCOCC4)c(F)c3)ncc2Cl)c1.

What is the InChIKey of N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The InChIKey is HJOAVUHTQSUCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6O2/c1-2-21(34)30-16-5-3-4-15(10-16)13-28-23-18(25)14-29-24(32-23)31-17-11-19(26)22(20(27)12-17)33-6-8-35-9-7-33/h2-5,10-12,14H,1,6-9,13H2,(H,30,34)(H2,28,29,31,32).

What are the key properties of N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 500.94 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).