N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide

C24H24F2N8O3 — CID 129270859

About N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129270859) has the molecular formula C24H24F2N8O3 and a molecular weight of 510.51 g/mol. Its IUPAC name is N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide
• PubChem CID: 129270859
• Molecular Formula: C24H24F2N8O3
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide
• SMILES: [H]/N=C(\N=C(/C)N)C(=O)N1CCC(Oc2ccc(-c3cc(NC(=O)C4CC4)ncn3)cc2C#N)C(F)(F)C1
• InChI: InChI=1S/C24H24F2N8O3/c1-13(28)32-21(29)23(36)34-7-6-19(24(25,26)11-34)37-18-5-4-15(8-16(18)10-27)17-9-20(31-12-30-17)33-22(35)14-2-3-14/h4-5,8-9,12,14,19H,2-3,6-7,11H2,1H3,(H3,28,29,32)(H,30,31,33,35)
• InChIKey: WNITZQGVATVQJT-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 170.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide?

The IUPAC name of N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129270859) is N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide is [H]/N=C(\N=C(/C)N)C(=O)N1CCC(Oc2ccc(-c3cc(NC(=O)C4CC4)ncn3)cc2C#N)C(F)(F)C1.

What is the InChIKey of N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide?

The InChIKey is WNITZQGVATVQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N8O3/c1-13(28)32-21(29)23(36)34-7-6-19(24(25,26)11-34)37-18-5-4-15(8-16(18)10-27)17-9-20(31-12-30-17)33-22(35)14-2-3-14/h4-5,8-9,12,14,19H,2-3,6-7,11H2,1H3,(H3,28,29,32)(H,30,31,33,35).

What are the key properties of N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide?

N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 510.51 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129270859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).