N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide

C₃₄H₃₇FN₈O₂ — CID 118361549

About N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361549) has the molecular formula C₃₄H₃₇FN₈O₂ and a molecular weight of 608.72 g/mol. Its IUPAC name is N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 118361549
• Molecular Formula: C₃₄H₃₇FN₈O₂
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.30
• IUPAC Name: N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)c1
• InChI: InChI=1S/C34H37FN8O2/c1-3-32(44)38-25-7-4-6-24(20-25)33-30(37-27-10-11-31(29(35)22-27)43-16-18-45-19-17-43)23-36-34(40-33)39-26-8-5-9-28(21-26)42-14-12-41(2)13-15-42/h3-11,20-23,37H,1,12-19H2,2H3,(H,38,44)(H,36,39,40)
• InChIKey: GEMTWGXRDJUCBR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 97.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	5.48
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-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361549) is N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)c1.

What is the InChIKey of N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?

The InChIKey is GEMTWGXRDJUCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O2/c1-3-32(44)38-25-7-4-6-24(20-25)33-30(37-27-10-11-31(29(35)22-27)43-16-18-45-19-17-43)23-36-34(40-33)39-26-8-5-9-28(21-26)42-14-12-41(2)13-15-42/h3-11,20-23,37H,1,12-19H2,2H3,(H,38,44)(H,36,39,40).

What are the key properties of N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?

N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 608.72 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118361549 — identifiers, structure, computed properties (public domain)

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