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

C33H34ClN7O3 — CID 118361394

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

N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361394) has the molecular formula C33H34ClN7O3 and a molecular weight of 612.13 g/mol. Its IUPAC name is N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 118361394
• Molecular Formula: C33H34ClN7O3
• Molecular Weight: 612.13 g/mol
• Exact Mass: 611.24
• IUPAC Name: N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)cc2)c1
• InChI: InChI=1S/C33H34ClN7O3/c1-2-31(42)37-25-8-11-29(34)28(21-25)32-30(36-23-6-9-26(10-7-23)40-12-16-43-17-13-40)22-35-33(39-32)38-24-4-3-5-27(20-24)41-14-18-44-19-15-41/h2-11,20-22,36H,1,12-19H2,(H,37,42)(H,35,38,39)
• InChIKey: NAOMJGPQWUOJPV-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 103.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.13
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361394) is N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)cc2)c1.

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

The InChIKey is NAOMJGPQWUOJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN7O3/c1-2-31(42)37-25-8-11-29(34)28(21-25)32-30(36-23-6-9-26(10-7-23)40-12-16-43-17-13-40)22-35-33(39-32)38-24-4-3-5-27(20-24)41-14-18-44-19-15-41/h2-11,20-22,36H,1,12-19H2,(H,37,42)(H,35,38,39).

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

N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 612.13 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).