3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide

C28H51F2N9O2 — CID 163479453

About 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide

3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide (PubChem CID 163479453) has the molecular formula C28H51F2N9O2 and a molecular weight of 583.77 g/mol. Its IUPAC name is 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
• PubChem CID: 163479453
• Molecular Formula: C28H51F2N9O2
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.41
• IUPAC Name: 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
• SMILES: CCN1CCC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3(C4CCCC4)NCC(F)CN3)CC2)C1
• InChI: InChI=1S/C28H51F2N9O2/c1-2-37-8-7-18(17-37)27(41)39-11-9-38(10-12-39)24-21(30)15-33-16-22(24)36-26(40)23(25(31)32)28(19-5-3-4-6-19)34-13-20(29)14-35-28/h18-25,33-35H,2-17,31-32H2,1H3,(H,36,40)
• InChIKey: CDGMHZYPPYHHLI-UHFFFAOYSA-N
• XLogP: -1.46
• TPSA: 144.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide (CID 163479453) is 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide is CCN1CCC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3(C4CCCC4)NCC(F)CN3)CC2)C1.

What is the InChIKey of 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?

The InChIKey is CDGMHZYPPYHHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51F2N9O2/c1-2-37-8-7-18(17-37)27(41)39-11-9-38(10-12-39)24-21(30)15-33-16-22(24)36-26(40)23(25(31)32)28(19-5-3-4-6-19)34-13-20(29)14-35-28/h18-25,33-35H,2-17,31-32H2,1H3,(H,36,40).

What are the key properties of 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?

3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide has a molecular weight of 583.77 g/mol, XLogP of -1.46, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide is sourced from PubChem (CID 163479453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).