3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide

C18H27F2N7O3 — CID 90382398

About 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide

3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide (PubChem CID 90382398) has the molecular formula C18H27F2N7O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide.

Molecular Properties

• Compound Name: 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide
• PubChem CID: 90382398
• Molecular Formula: C18H27F2N7O3
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.21
• IUPAC Name: 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide
• SMILES: CN1CCC(Oc2c(F)cncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1
• InChI: InChI=1S/C18H27F2N7O3/c1-27-4-2-11(3-5-27)30-15-12(20)8-22-9-13(15)25-18(28)14(16(21)26-29)17-23-6-10(19)7-24-17/h8-11,14,16-17,23-24H,2-7,21H2,1H3,(H,25,28)
• InChIKey: GIVCXTULRKYACY-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 133.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide?

The IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide (CID 90382398) is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide.

What is the SMILES notation for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide?

The canonical SMILES for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide is CN1CCC(Oc2c(F)cncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1.

What is the InChIKey of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide?

The InChIKey is GIVCXTULRKYACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N7O3/c1-27-4-2-11(3-5-27)30-15-12(20)8-22-9-13(15)25-18(28)14(16(21)26-29)17-23-6-10(19)7-24-17/h8-11,14,16-17,23-24H,2-7,21H2,1H3,(H,25,28).

What are the key properties of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide?

3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide has a molecular weight of 427.46 g/mol, XLogP of 0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-3-nitrosopropanamide is sourced from PubChem (CID 90382398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).