N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide

C₂₅H₂₃ClN₆O₂ — CID 171725392

About N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide

N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide (PubChem CID 171725392) has the molecular formula C₂₅H₂₃ClN₆O₂ and a molecular weight of 474.95 g/mol. Its IUPAC name is N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
• PubChem CID: 171725392
• Molecular Formula: C₂₅H₂₃ClN₆O₂
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.16
• IUPAC Name: N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc2c(ccn2-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
• InChI: InChI=1S/C25H23ClN6O2/c1-2-23(33)28-19-5-8-22-17(15-19)9-10-32(22)24-21(26)16-27-25(30-24)29-18-3-6-20(7-4-18)31-11-13-34-14-12-31/h2-10,15-16H,1,11-14H2,(H,28,33)(H,27,29,30)
• InChIKey: MUXZYMMAYJQAKU-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
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-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide?

The IUPAC name of N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide (CID 171725392) is N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide?

The canonical SMILES for N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(ccn2-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1.

What is the InChIKey of N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide?

The InChIKey is MUXZYMMAYJQAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-2-23(33)28-19-5-8-22-17(15-19)9-10-32(22)24-21(26)16-27-25(30-24)29-18-3-6-20(7-4-18)31-11-13-34-14-12-31/h2-10,15-16H,1,11-14H2,(H,28,33)(H,27,29,30).

What are the key properties of N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide?

N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide has a molecular weight of 474.95 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 171725392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171725392 — identifiers, structure, computed properties (public domain)

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