3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide

C32H58FN9O2 — CID 123973656

About 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide (PubChem CID 123973656) has the molecular formula C32H58FN9O2 and a molecular weight of 619.88 g/mol. Its IUPAC name is 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide
• PubChem CID: 123973656
• Molecular Formula: C32H58FN9O2
• Molecular Weight: 619.88 g/mol
• Exact Mass: 619.47
• IUPAC Name: 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide
• SMILES: NC(N)C(C(=O)NC1CNCCC1C1CCC(C(=O)N2CCC(N3CCCC3)CC2)NC1)C1(C2CCCC2)NCC(F)CN1
• InChI: InChI=1S/C32H58FN9O2/c33-23-18-38-32(39-19-23,22-5-1-2-6-22)28(29(34)35)30(43)40-27-20-36-12-9-25(27)21-7-8-26(37-17-21)31(44)42-15-10-24(11-16-42)41-13-3-4-14-41/h21-29,36-39H,1-20,34-35H2,(H,40,43)
• InChIKey: KNYNGZKQRBIIMJ-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 152.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.88
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	7
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-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide (CID 123973656) is 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1C1CCC(C(=O)N2CCC(N3CCCC3)CC2)NC1)C1(C2CCCC2)NCC(F)CN1.

What is the InChIKey of 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide?

The InChIKey is KNYNGZKQRBIIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58FN9O2/c33-23-18-38-32(39-19-23,22-5-1-2-6-22)28(29(34)35)30(43)40-27-20-36-12-9-25(27)21-7-8-26(37-17-21)31(44)42-15-10-24(11-16-42)41-13-3-4-14-41/h21-29,36-39H,1-20,34-35H2,(H,40,43).

What are the key properties of 3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide has a molecular weight of 619.88 g/mol, XLogP of -0.19, 8 rotatable bonds, 7 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-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123973656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).