(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C33H51FN6O4 — CID 118162509

About (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 118162509) has the molecular formula C33H51FN6O4 and a molecular weight of 614.81 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• PubChem CID: 118162509
• Molecular Formula: C33H51FN6O4
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.40
• IUPAC Name: (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• SMILES: CCOC(CN(Cc1ccc(F)c(N2CC(N3CCN(C)CC3)C2)n1)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC
• InChI: InChI=1S/C33H51FN6O4/c1-7-42-30(43-8-2)23-40(32(41)29(35)19-24-9-12-27(13-10-24)44-33(3,4)5)20-25-11-14-28(34)31(36-25)39-21-26(22-39)38-17-15-37(6)16-18-38/h9-14,26,29-30H,7-8,15-23,35H2,1-6H3/t29-/m0/s1
• InChIKey: CQBRCUFAEDYAGR-LJAQVGFWSA-N
• XLogP: 3.13
• TPSA: 96.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 118162509) is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is CCOC(CN(Cc1ccc(F)c(N2CC(N3CCN(C)CC3)C2)n1)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC.

What is the InChIKey of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The InChIKey is CQBRCUFAEDYAGR-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H51FN6O4/c1-7-42-30(43-8-2)23-40(32(41)29(35)19-24-9-12-27(13-10-24)44-33(3,4)5)20-25-11-14-28(34)31(36-25)39-21-26(22-39)38-17-15-37(6)16-18-38/h9-14,26,29-30H,7-8,15-23,35H2,1-6H3/t29-/m0/s1.

What are the key properties of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 614.81 g/mol, XLogP of 3.13, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 118162509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).