2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide

C22H29ClN6O5 — CID 142727272

IUPAC2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide
SMILESCOc1ccc(Nc2ncc(Cl)c(N3C[C@H](CC(N)=O)C[C@H](CC(N)=O)C3)n2)c(OC)c1OC
InChIInChI=1S/C22H29ClN6O5/c1-32-16-5-4-15(19(33-2)20(16)34-3)27-22-26-9-14(23)21(28-22)29-10-12(7-17(24)30)6-13(11-29)8-18(25)31/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H2,24,30)(H2,25,31)(H,26,27,28)/t12-,13+
InChIKeySGAUXVJCSRBIAG-BETUJISGSA-N
MW492.96 g/mol
LogP2.09
Rot. Bonds10

About 2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide

2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide (PubChem CID 142727272) has the molecular formula C22H29ClN6O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is 2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide
PubChem CID142727272
Molecular FormulaC22H29ClN6O5
Molecular Weight492.96 g/mol
Exact Mass492.19
IUPAC Name2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide
SMILESCOc1ccc(Nc2ncc(Cl)c(N3C[C@H](CC(N)=O)C[C@H](CC(N)=O)C3)n2)c(OC)c1OC
InChIInChI=1S/C22H29ClN6O5/c1-32-16-5-4-15(19(33-2)20(16)34-3)27-22-26-9-14(23)21(28-22)29-10-12(7-17(24)30)6-13(11-29)8-18(25)31/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H2,24,30)(H2,25,31)(H,26,27,28)/t12-,13+
InChIKeySGAUXVJCSRBIAG-BETUJISGSA-N
XLogP2.09
TPSA154.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide
CID 142727213
2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide
CID 142727239
2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]-5-[2-oxo-2-(phenylmethoxyamino)ethyl]piperidin-3-yl]-N-phenylmethoxyacetamide
CID 142727194
2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 142727243
2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide
CID 142727248
2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 142727212
2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 142727281
2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide
CID 142727190
N-[3-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336221
4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid
CID 58539092
2-[4-[[5-chloro-4-(2-methoxyethoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359213
1-(5-chloro-2-hydrazinylpyrimidin-4-yl)pyrrolidine-3,4-diol
CID 106674652

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide (CID 142727272) is 2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide is COc1ccc(Nc2ncc(Cl)c(N3C[C@H](CC(N)=O)C[C@H](CC(N)=O)C3)n2)c(OC)c1OC.
What is the InChIKey of 2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide?
The InChIKey is SGAUXVJCSRBIAG-BETUJISGSA-N. The full InChI is InChI=1S/C22H29ClN6O5/c1-32-16-5-4-15(19(33-2)20(16)34-3)27-22-26-9-14(23)21(28-22)29-10-12(7-17(24)30)6-13(11-29)8-18(25)31/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H2,24,30)(H2,25,31)(H,26,27,28)/t12-,13+.
What are the key properties of 2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide?
2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide has a molecular weight of 492.96 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 142727272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).