N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide

C29H42N10O2 — CID 150887261

About N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide

N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide (PubChem CID 150887261) has the molecular formula C29H42N10O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide
• PubChem CID: 150887261
• Molecular Formula: C29H42N10O2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.35
• IUPAC Name: N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide
• SMILES: [H]/N=C(\N)c1nnc(N2CCC[C@@H](NC(=O)N3CCCCC3)C2)nc1Nc1ccc(C2CCN(C(=O)CC)CC2)cc1
• InChI: InChI=1S/C29H42N10O2/c1-2-24(40)37-17-12-21(13-18-37)20-8-10-22(11-9-20)32-27-25(26(30)31)35-36-28(34-27)39-16-6-7-23(19-39)33-29(41)38-14-4-3-5-15-38/h8-11,21,23H,2-7,12-19H2,1H3,(H3,30,31)(H,33,41)(H,32,34,36)/t23-/m1/s1
• InChIKey: KXGWZDKIYPMEMF-HSZRJFAPSA-N
• XLogP: 3.18
• TPSA: 156.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide?

The IUPAC name of N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide (CID 150887261) is N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide is [H]/N=C(\N)c1nnc(N2CCC[C@@H](NC(=O)N3CCCCC3)C2)nc1Nc1ccc(C2CCN(C(=O)CC)CC2)cc1.

What is the InChIKey of N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide?

The InChIKey is KXGWZDKIYPMEMF-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H42N10O2/c1-2-24(40)37-17-12-21(13-18-37)20-8-10-22(11-9-20)32-27-25(26(30)31)35-36-28(34-27)39-16-6-7-23(19-39)33-29(41)38-14-4-3-5-15-38/h8-11,21,23H,2-7,12-19H2,1H3,(H3,30,31)(H,33,41)(H,32,34,36)/t23-/m1/s1.

What are the key properties of N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide?

N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide has a molecular weight of 562.72 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 150887261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).