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

C28H51F2N9O2 — CID 155150593

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

3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150593) has the molecular formula C28H51F2N9O2 and a molecular weight of 583.77 g/mol. Its IUPAC name is 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 155150593
• Molecular Formula: C28H51F2N9O2
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.41
• IUPAC Name: 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: CN1CCCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C(C(N)N)C2NCC(F)CN2C2CCCC2)CC1
• InChI: InChI=1S/C28H51F2N9O2/c1-36-9-5-4-8-22(36)28(41)38-12-10-37(11-13-38)24-20(30)15-33-16-21(24)35-27(40)23(25(31)32)26-34-14-18(29)17-39(26)19-6-2-3-7-19/h18-26,33-34H,2-17,31-32H2,1H3,(H,35,40)
• InChIKey: RBFPLIHSSJMLJG-UHFFFAOYSA-N
• XLogP: -1.22
• TPSA: 135.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	5
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-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 155150593) is 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

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

The canonical SMILES for 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is CN1CCCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C(C(N)N)C2NCC(F)CN2C2CCCC2)CC1.

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

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

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

3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 583.77 g/mol, XLogP of -1.22, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).