1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H30F3N7O4 — CID 68686848

About 1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68686848) has the molecular formula C29H30F3N7O4 and a molecular weight of 597.60 g/mol. Its IUPAC name is 1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 68686848
• Molecular Formula: C29H30F3N7O4
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.23
• IUPAC Name: 1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN(C)C1CCN(C(=O)Nc2cc(Oc3cc(F)c(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)ncn2)CC1
• InChI: InChI=1S/C29H30F3N7O4/c1-37(2)18-7-11-38(12-8-18)28(42)36-24-15-25(35-16-34-24)43-23-14-20(31)22(13-21(23)32)39(19-5-3-17(30)4-6-19)27(41)29(9-10-29)26(33)40/h3-6,13-16,18H,7-12H2,1-2H3,(H2,33,40)(H,34,35,36,42)
• InChIKey: KWTMXDZFHBFVTJ-UHFFFAOYSA-N
• XLogP: 4.17
• 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	597.60
LogP ≤ 5	4.17
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-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68686848) is 1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN(C)C1CCN(C(=O)Nc2cc(Oc3cc(F)c(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)ncn2)CC1.

What is the InChIKey of 1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is KWTMXDZFHBFVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O4/c1-37(2)18-7-11-38(12-8-18)28(42)36-24-15-25(35-16-34-24)43-23-14-20(31)22(13-21(23)32)39(19-5-3-17(30)4-6-19)27(41)29(9-10-29)26(33)40/h3-6,13-16,18H,7-12H2,1-2H3,(H2,33,40)(H,34,35,36,42).

What are the key properties of 1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[6-[[4-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 597.60 g/mol, XLogP of 4.17, 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-(dimethylamino)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-2,5-difluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68686848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).