N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide

C27H36F3N7O2 — CID 91547795

About N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide

N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide (PubChem CID 91547795) has the molecular formula C27H36F3N7O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide
• PubChem CID: 91547795
• Molecular Formula: C27H36F3N7O2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.29
• IUPAC Name: N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide
• SMILES: CCC(N)=NC(=O)N1CCC(C(C)CCOc2cnc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)nc2)CC1
• InChI: InChI=1S/C27H36F3N7O2/c1-3-25(32)35-27(38)36-7-4-17(5-8-36)16(2)6-9-39-18-12-33-26(34-13-18)37-14-20(24(31)15-37)19-10-22(29)23(30)11-21(19)28/h10-13,16-17,20,24H,3-9,14-15,31H2,1-2H3,(H2,32,35,38)
• InChIKey: YMTHGFATMGETCZ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 122.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide?

The IUPAC name of N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide (CID 91547795) is N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide is CCC(N)=NC(=O)N1CCC(C(C)CCOc2cnc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)nc2)CC1.

What is the InChIKey of N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide?

The InChIKey is YMTHGFATMGETCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O2/c1-3-25(32)35-27(38)36-7-4-17(5-8-36)16(2)6-9-39-18-12-33-26(34-13-18)37-14-20(24(31)15-37)19-10-22(29)23(30)11-21(19)28/h10-13,16-17,20,24H,3-9,14-15,31H2,1-2H3,(H2,32,35,38).

What are the key properties of N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide?

N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 91547795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).