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

C25H34N10O3 — CID 150788725

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

N-[(3R)-1-[6-carbamimidoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]pyrrolidine-1-carboxamide (PubChem CID 150788725) has the molecular formula C25H34N10O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[(3R)-1-[6-carbamimidoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[6-carbamimidoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]pyrrolidine-1-carboxamide
• PubChem CID: 150788725
• Molecular Formula: C25H34N10O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.28
• IUPAC Name: N-[(3R)-1-[6-carbamimidoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]pyrrolidine-1-carboxamide
• SMILES: [H]/N=C(\N)c1nnc(N2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C25H34N10O3/c26-21(27)20-22(28-18-7-5-17(6-8-18)23(36)33-12-14-38-15-13-33)30-24(32-31-20)35-11-3-4-19(16-35)29-25(37)34-9-1-2-10-34/h5-8,19H,1-4,9-16H2,(H3,26,27)(H,29,37)(H,28,30,32)/t19-/m1/s1
• InChIKey: KDJWRMCDBGDDCR-LJQANCHMSA-N
• XLogP: 1.15
• TPSA: 165.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[(3R)-1-[6-carbamimidoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]pyrrolidine-1-carboxamide (CID 150788725) is N-[(3R)-1-[6-carbamimidoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for N-[(3R)-1-[6-carbamimidoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]pyrrolidine-1-carboxamide is [H]/N=C(\N)c1nnc(N2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1.

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

The InChIKey is KDJWRMCDBGDDCR-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34N10O3/c26-21(27)20-22(28-18-7-5-17(6-8-18)23(36)33-12-14-38-15-13-33)30-24(32-31-20)35-11-3-4-19(16-35)29-25(37)34-9-1-2-10-34/h5-8,19H,1-4,9-16H2,(H3,26,27)(H,29,37)(H,28,30,32)/t19-/m1/s1.

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

N-[(3R)-1-[6-carbamimidoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[6-carbamimidoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 150788725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).