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

C₂₇H₃₂ClN₇O₂ — CID 118475724

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

N-[3-[1-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]ethyl]phenyl]prop-2-enamide (PubChem CID 118475724) has the molecular formula C₂₇H₃₂ClN₇O₂ and a molecular weight of 522.05 g/mol. Its IUPAC name is N-[3-[1-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[1-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]ethyl]phenyl]prop-2-enamide
• PubChem CID: 118475724
• Molecular Formula: C₂₇H₃₂ClN₇O₂
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.23
• IUPAC Name: N-[3-[1-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]ethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C(C)Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
• InChI: InChI=1S/C27H32ClN7O2/c1-5-25(36)31-20-8-6-7-19(15-20)18(2)30-26-22(28)17-29-27(33-26)32-23-10-9-21(16-24(23)37-4)35-13-11-34(3)12-14-35/h5-10,15-18H,1,11-14H2,2-4H3,(H,31,36)(H2,29,30,32,33)
• InChIKey: YBDJSSVGROIEPW-UHFFFAOYSA-N
• XLogP: 4.93
• 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	522.05
LogP ≤ 5	4.93
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-[1-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[1-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]ethyl]phenyl]prop-2-enamide (CID 118475724) is N-[3-[1-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]ethyl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[1-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(C)Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1.

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

The InChIKey is YBDJSSVGROIEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O2/c1-5-25(36)31-20-8-6-7-19(15-20)18(2)30-26-22(28)17-29-27(33-26)32-23-10-9-21(16-24(23)37-4)35-13-11-34(3)12-14-35/h5-10,15-18H,1,11-14H2,2-4H3,(H,31,36)(H2,29,30,32,33).

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

N-[3-[1-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]ethyl]phenyl]prop-2-enamide has a molecular weight of 522.05 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118475724 — identifiers, structure, computed properties (public domain)

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