N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide

C28H38ClN7O3 — CID 143382743

About N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide

N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide (PubChem CID 143382743) has the molecular formula C28H38ClN7O3 and a molecular weight of 556.11 g/mol. Its IUPAC name is N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide
• PubChem CID: 143382743
• Molecular Formula: C28H38ClN7O3
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.27
• IUPAC Name: N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide
• SMILES: CC(=O)NC(C=O)CNc1cc(Cl)ccc1NC1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
• InChI: InChI=1S/C28H38ClN7O3/c1-19(38)33-24(18-37)16-32-26-15-22(29)2-3-25(26)34-23-7-12-36(13-8-23)28(39)21-5-10-35(11-6-21)17-20-4-9-31-27(30)14-20/h2-4,9,14-15,18,21,23-24,32,34H,5-8,10-13,16-17H2,1H3,(H2,30,31)(H,33,38)
• InChIKey: DYHRCIKJAIEXOB-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 132.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide?

The IUPAC name of N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide (CID 143382743) is N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide.

What is the SMILES notation for N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide?

The canonical SMILES for N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide is CC(=O)NC(C=O)CNc1cc(Cl)ccc1NC1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.

What is the InChIKey of N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide?

The InChIKey is DYHRCIKJAIEXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O3/c1-19(38)33-24(18-37)16-32-26-15-22(29)2-3-25(26)34-23-7-12-36(13-8-23)28(39)21-5-10-35(11-6-21)17-20-4-9-31-27(30)14-20/h2-4,9,14-15,18,21,23-24,32,34H,5-8,10-13,16-17H2,1H3,(H2,30,31)(H,33,38).

What are the key properties of N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide?

N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide has a molecular weight of 556.11 g/mol, XLogP of 2.75, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide is sourced from PubChem (CID 143382743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).