3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide

C31H28FN7O2 — CID 139423012

About 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide

3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 139423012) has the molecular formula C31H28FN7O2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
• PubChem CID: 139423012
• Molecular Formula: C31H28FN7O2
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.23
• IUPAC Name: 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3nccc(-n4ccc5ccc(F)cc54)n3)c2)c1
• InChI: InChI=1S/C31H28FN7O2/c1-38(2)16-5-10-29(40)34-24-7-3-6-22(18-24)30(41)35-25-8-4-9-26(20-25)36-31-33-15-13-28(37-31)39-17-14-21-11-12-23(32)19-27(21)39/h3-15,17-20H,16H2,1-2H3,(H,34,40)(H,35,41)(H,33,36,37)/b10-5+
• InChIKey: YQGGVYPIWFYTBJ-BJMVGYQFSA-N
• XLogP: 5.61
• TPSA: 104.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The IUPAC name of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 139423012) is 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

What is the SMILES notation for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The canonical SMILES for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide is CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3nccc(-n4ccc5ccc(F)cc54)n3)c2)c1.

What is the InChIKey of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The InChIKey is YQGGVYPIWFYTBJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C31H28FN7O2/c1-38(2)16-5-10-29(40)34-24-7-3-6-22(18-24)30(41)35-25-8-4-9-26(20-25)36-31-33-15-13-28(37-31)39-17-14-21-11-12-23(32)19-27(21)39/h3-15,17-20H,16H2,1-2H3,(H,34,40)(H,35,41)(H,33,36,37)/b10-5+.

What are the key properties of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 549.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 139423012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).