N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide

C25H31N9O3 — CID 174085082

About N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide

N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide (PubChem CID 174085082) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 174085082
• Molecular Formula: C25H31N9O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.25
• IUPAC Name: N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide
• SMILES: C/N=C/C(=CN)c1cccc(NC(=O)c2cc3oc(N4CCOCC4)nc3nc2N2CCCC(N)C2)n1
• InChI: InChI=1S/C25H31N9O3/c1-28-14-16(13-26)19-5-2-6-21(29-19)30-24(35)18-12-20-22(31-23(18)34-7-3-4-17(27)15-34)32-25(37-20)33-8-10-36-11-9-33/h2,5-6,12-14,17H,3-4,7-11,15,26-27H2,1H3,(H,29,30,35)/b16-13?,28-14+
• InChIKey: XPVZHGHUHREYEB-UWEQCJSQSA-N
• XLogP: 1.63
• TPSA: 161.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide (CID 174085082) is N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide is C/N=C/C(=CN)c1cccc(NC(=O)c2cc3oc(N4CCOCC4)nc3nc2N2CCCC(N)C2)n1.

What is the InChIKey of N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide?

The InChIKey is XPVZHGHUHREYEB-UWEQCJSQSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-28-14-16(13-26)19-5-2-6-21(29-19)30-24(35)18-12-20-22(31-23(18)34-7-3-4-17(27)15-34)32-25(37-20)33-8-10-36-11-9-33/h2,5-6,12-14,17H,3-4,7-11,15,26-27H2,1H3,(H,29,30,35)/b16-13?,28-14+.

What are the key properties of N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide?

N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-pyridinyl]-5-(3-aminopiperidin-1-yl)-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 174085082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).