2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate

C25H27ClFN7O3 — CID 57478968

About 2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate

2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate (PubChem CID 57478968) has the molecular formula C25H27ClFN7O3 and a molecular weight of 527.99 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate.

Molecular Properties

• Compound Name: 2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate
• PubChem CID: 57478968
• Molecular Formula: C25H27ClFN7O3
• Molecular Weight: 527.99 g/mol
• Exact Mass: 527.18
• IUPAC Name: 2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate
• SMILES: CN1CCN(CCOC(=O)C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
• InChI: InChI=1S/C25H27ClFN7O3/c1-33-7-9-34(10-8-33)11-12-37-24(36)4-2-3-23(35)32-22-14-18-21(15-28-22)29-16-30-25(18)31-17-5-6-20(27)19(26)13-17/h2-3,5-6,13-16H,4,7-12H2,1H3,(H,28,32,35)(H,29,30,31)/b3-2+
• InChIKey: LBSKFRXCHGXVHZ-NSCUHMNNSA-N
• XLogP: 3.24
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.99
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate?

The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate (CID 57478968) is 2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate.

What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate?

The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate is CN1CCN(CCOC(=O)C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1.

What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate?

The InChIKey is LBSKFRXCHGXVHZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H27ClFN7O3/c1-33-7-9-34(10-8-33)11-12-37-24(36)4-2-3-23(35)32-22-14-18-21(15-28-22)29-16-30-25(18)31-17-5-6-20(27)19(26)13-17/h2-3,5-6,13-16H,4,7-12H2,1H3,(H,28,32,35)(H,29,30,31)/b3-2+.

What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate?

2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate has a molecular weight of 527.99 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate is sourced from PubChem (CID 57478968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).