1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C30H31F2N7O4 — CID 90904249

About 1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90904249) has the molecular formula C30H31F2N7O4 and a molecular weight of 591.62 g/mol. Its IUPAC name is 1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 90904249
• Molecular Formula: C30H31F2N7O4
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.24
• IUPAC Name: 1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3cc(NC(=O)N4CCC(N5CCC5)CC4)ncn3)c(F)c2)CC1
• InChI: InChI=1S/C30H31F2N7O4/c31-19-2-4-21(5-3-19)39(28(41)30(10-11-30)27(33)40)22-6-7-24(23(32)16-22)43-26-17-25(34-18-35-26)36-29(42)38-14-8-20(9-15-38)37-12-1-13-37/h2-7,16-18,20H,1,8-15H2,(H2,33,40)(H,34,35,36,42)
• InChIKey: XRIVHMZLMTXPRK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 133.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 90904249) is 1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3cc(NC(=O)N4CCC(N5CCC5)CC4)ncn3)c(F)c2)CC1.

What is the InChIKey of 1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is XRIVHMZLMTXPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O4/c31-19-2-4-21(5-3-19)39(28(41)30(10-11-30)27(33)40)22-6-7-24(23(32)16-22)43-26-17-25(34-18-35-26)36-29(42)38-14-8-20(9-15-38)37-12-1-13-37/h2-7,16-18,20H,1,8-15H2,(H2,33,40)(H,34,35,36,42).

What are the key properties of 1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 591.62 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90904249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).