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

C34H53FN6O4 — CID 118162428

IUPAC(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESCCOC(CN(Cc1ccc(F)c(N2CC(N3CCN(CC)CC3)C2)n1)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC
InChIInChI=1S/C34H53FN6O4/c1-7-38-16-18-39(19-17-38)27-22-40(23-27)32-29(35)15-12-26(37-32)21-41(24-31(43-8-2)44-9-3)33(42)30(36)20-25-10-13-28(14-11-25)45-34(4,5)6/h10-15,27,30-31H,7-9,16-24,36H2,1-6H3/t30-/m0/s1
InChIKeyBWVBHZQONRVOMX-PMERELPUSA-N
MW628.83 g/mol
LogP3.52
Rot. Bonds15

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

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 118162428) has the molecular formula C34H53FN6O4 and a molecular weight of 628.83 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
PubChem CID118162428
Molecular FormulaC34H53FN6O4
Molecular Weight628.83 g/mol
Exact Mass628.41
IUPAC Name(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESCCOC(CN(Cc1ccc(F)c(N2CC(N3CCN(CC)CC3)C2)n1)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC
InChIInChI=1S/C34H53FN6O4/c1-7-38-16-18-39(19-17-38)27-22-40(23-27)32-29(35)15-12-26(37-32)21-41(24-31(43-8-2)44-9-3)33(42)30(36)20-25-10-13-28(14-11-25)45-34(4,5)6/h10-15,27,30-31H,7-9,16-24,36H2,1-6H3/t30-/m0/s1
InChIKeyBWVBHZQONRVOMX-PMERELPUSA-N
XLogP3.52
TPSA96.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.83
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 118162428) is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-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-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is CCOC(CN(Cc1ccc(F)c(N2CC(N3CCN(CC)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-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The InChIKey is BWVBHZQONRVOMX-PMERELPUSA-N. The full InChI is InChI=1S/C34H53FN6O4/c1-7-38-16-18-39(19-17-38)27-22-40(23-27)32-29(35)15-12-26(37-32)21-41(24-31(43-8-2)44-9-3)33(42)30(36)20-25-10-13-28(14-11-25)45-34(4,5)6/h10-15,27,30-31H,7-9,16-24,36H2,1-6H3/t30-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 628.83 g/mol, XLogP of 3.52, 15 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-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 118162428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).