N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C₂₆H₂₉ClFN₇O₂ — CID 118475672

About N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475672) has the molecular formula C₂₆H₂₉ClFN₇O₂ and a molecular weight of 526.02 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 118475672
• Molecular Formula: C₂₆H₂₉ClFN₇O₂
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.21
• IUPAC Name: N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
• InChI: InChI=1S/C26H29ClFN7O2/c1-4-24(36)31-18-7-5-6-17(12-18)15-29-25-19(27)16-30-26(33-25)32-21-13-20(28)22(14-23(21)37-3)35-10-8-34(2)9-11-35/h4-7,12-14,16H,1,8-11,15H2,2-3H3,(H,31,36)(H2,29,30,32,33)
• InChIKey: OZMMFWTZPJXEKB-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475672) is N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3OC)ncc2Cl)c1.

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

The InChIKey is OZMMFWTZPJXEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN7O2/c1-4-24(36)31-18-7-5-6-17(12-18)15-29-25-19(27)16-30-26(33-25)32-21-13-20(28)22(14-23(21)37-3)35-10-8-34(2)9-11-35/h4-7,12-14,16H,1,8-11,15H2,2-3H3,(H,31,36)(H2,29,30,32,33).

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

N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 526.02 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118475672 — identifiers, structure, computed properties (public domain)

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