3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

C22H33F2N9O3 — CID 129134730

About 3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 129134730) has the molecular formula C22H33F2N9O3 and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
• PubChem CID: 129134730
• Molecular Formula: C22H33F2N9O3
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.27
• IUPAC Name: 3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
• SMILES: CN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCN(CC(=O)N2CCC2)CC1)C(N)N=O
• InChI: InChI=1S/C22H33F2N9O3/c1-30-12-14(23)9-27-21(30)18(20(25)29-36)22(35)28-16-11-26-10-15(24)19(16)33-7-5-31(6-8-33)13-17(34)32-3-2-4-32/h10-11,14,18,20-21,27H,2-9,12-13,25H2,1H3,(H,28,35)
• InChIKey: CSUSZGWSBOONLV-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 139.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 129134730) is 3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

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

The canonical SMILES for 3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is CN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCN(CC(=O)N2CCC2)CC1)C(N)N=O.

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

The InChIKey is CSUSZGWSBOONLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N9O3/c1-30-12-14(23)9-27-21(30)18(20(25)29-36)22(35)28-16-11-26-10-15(24)19(16)33-7-5-31(6-8-33)13-17(34)32-3-2-4-32/h10-11,14,18,20-21,27H,2-9,12-13,25H2,1H3,(H,28,35).

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

3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 509.56 g/mol, XLogP of -0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 129134730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).