N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

C31H32FN7O4 — CID 130197187

About N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (PubChem CID 130197187) has the molecular formula C31H32FN7O4 and a molecular weight of 585.64 g/mol. Its IUPAC name is N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
• PubChem CID: 130197187
• Molecular Formula: C31H32FN7O4
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.25
• IUPAC Name: N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccc(F)cc43)n2)c(OC)cc1OCCN1CCN(C(=O)C=C)CC1
• InChI: InChI=1S/C31H32FN7O4/c1-4-29(40)34-24-19-23(26(42-3)20-27(24)43-17-16-37-12-14-38(15-13-37)30(41)5-2)35-31-33-10-8-28(36-31)39-11-9-21-6-7-22(32)18-25(21)39/h4-11,18-20H,1-2,12-17H2,3H3,(H,34,40)(H,33,35,36)
• InChIKey: BRQGDZCGPYGTAK-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	4.15
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 N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (CID 130197187) is N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccc(F)cc43)n2)c(OC)cc1OCCN1CCN(C(=O)C=C)CC1.

What is the InChIKey of N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

The InChIKey is BRQGDZCGPYGTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O4/c1-4-29(40)34-24-19-23(26(42-3)20-27(24)43-17-16-37-12-14-38(15-13-37)30(41)5-2)35-31-33-10-8-28(36-31)39-11-9-21-6-7-22(32)18-25(21)39/h4-11,18-20H,1-2,12-17H2,3H3,(H,34,40)(H,33,35,36).

What are the key properties of N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?

N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide has a molecular weight of 585.64 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 130197187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).