(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide

C38H53FN6O5 — CID 118162452

IUPAC(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide
SMILESCCOC(CN(Cc1cccc(N2CC(N(C)CCN3CCOCC3)C2)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC
InChIInChI=1S/C38H53FN6O5/c1-4-48-37(49-5-2)27-45(38(46)35(40)22-30-14-15-33(23-34(30)39)50-28-29-10-7-6-8-11-29)24-31-12-9-13-36(41-31)44-25-32(26-44)42(3)16-17-43-18-20-47-21-19-43/h6-15,23,32,35,37H,4-5,16-22,24-28,40H2,1-3H3/t35-/m0/s1
InChIKeyFGPFNNKRVZBKBY-DHUJRADRSA-N
MW692.88 g/mol
LogP3.55
Rot. Bonds19

About (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide

(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide (PubChem CID 118162452) has the molecular formula C38H53FN6O5 and a molecular weight of 692.88 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide
PubChem CID118162452
Molecular FormulaC38H53FN6O5
Molecular Weight692.88 g/mol
Exact Mass692.41
IUPAC Name(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide
SMILESCCOC(CN(Cc1cccc(N2CC(N(C)CCN3CCOCC3)C2)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC
InChIInChI=1S/C38H53FN6O5/c1-4-48-37(49-5-2)27-45(38(46)35(40)22-30-14-15-33(23-34(30)39)50-28-29-10-7-6-8-11-29)24-31-12-9-13-36(41-31)44-25-32(26-44)42(3)16-17-43-18-20-47-21-19-43/h6-15,23,32,35,37H,4-5,16-22,24-28,40H2,1-3H3/t35-/m0/s1
InChIKeyFGPFNNKRVZBKBY-DHUJRADRSA-N
XLogP3.55
TPSA105.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide with MolForge

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Related Compounds

6-(4-fluorophenyl)-4-(4-methoxybenzyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45273795
(2S)-2-(carbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 57404708
(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide
CID 57407346
(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 67981901
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527853
(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44528014
US9656959, Example 11
CID 57404707
US9656959, Example 90
CID 57406425
US9656959, Example 9
CID 57407349
(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527793
(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527994
N-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 53384116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide (CID 118162452) is (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide is CCOC(CN(Cc1cccc(N2CC(N(C)CCN3CCOCC3)C2)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC.
What is the InChIKey of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide?
The InChIKey is FGPFNNKRVZBKBY-DHUJRADRSA-N. The full InChI is InChI=1S/C38H53FN6O5/c1-4-48-37(49-5-2)27-45(38(46)35(40)22-30-14-15-33(23-34(30)39)50-28-29-10-7-6-8-11-29)24-31-12-9-13-36(41-31)44-25-32(26-44)42(3)16-17-43-18-20-47-21-19-43/h6-15,23,32,35,37H,4-5,16-22,24-28,40H2,1-3H3/t35-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide?
(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide has a molecular weight of 692.88 g/mol, XLogP of 3.55, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide is sourced from PubChem (CID 118162452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).