3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide

C25H34FN9O3 — CID 90382461

About 3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide

3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide (PubChem CID 90382461) has the molecular formula C25H34FN9O3 and a molecular weight of 527.61 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide
• PubChem CID: 90382461
• Molecular Formula: C25H34FN9O3
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.28
• IUPAC Name: 3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide
• SMILES: Cc1nc(C(=O)N2CCN(C)CC2)ccc1-c1ccncc1NC(=O)C(C(C)N)C1NCC(F)CN1N=O
• InChI: InChI=1S/C25H34FN9O3/c1-15(27)22(23-29-12-17(26)14-35(23)32-38)24(36)31-21-13-28-7-6-19(21)18-4-5-20(30-16(18)2)25(37)34-10-8-33(3)9-11-34/h4-7,13,15,17,22-23,29H,8-12,14,27H2,1-3H3,(H,31,36)
• InChIKey: ZDVGGFVWVUGUQK-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 149.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide?

The IUPAC name of 3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide (CID 90382461) is 3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide.

What is the SMILES notation for 3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide?

The canonical SMILES for 3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide is Cc1nc(C(=O)N2CCN(C)CC2)ccc1-c1ccncc1NC(=O)C(C(C)N)C1NCC(F)CN1N=O.

What is the InChIKey of 3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide?

The InChIKey is ZDVGGFVWVUGUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN9O3/c1-15(27)22(23-29-12-17(26)14-35(23)32-38)24(36)31-21-13-28-7-6-19(21)18-4-5-20(30-16(18)2)25(37)34-10-8-33(3)9-11-34/h4-7,13,15,17,22-23,29H,8-12,14,27H2,1-3H3,(H,31,36).

What are the key properties of 3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide?

3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide has a molecular weight of 527.61 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-(5-fluoro-1-nitroso-1,3-diazinan-2-yl)-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]butanamide is sourced from PubChem (CID 90382461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).