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

C40H47ClN8O6 — CID 142727194

IUPAC2-[(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
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(N2C[C@H](CC(=O)NOCc3ccccc3)C[C@H](CC(=O)NOCc3ccccc3)C2)n1
InChIInChI=1S/C40H47ClN8O6/c1-28(50)47-15-17-48(18-16-47)33-13-14-35(36(22-33)53-2)43-40-42-23-34(41)39(44-40)49-24-31(20-37(51)45-54-26-29-9-5-3-6-10-29)19-32(25-49)21-38(52)46-55-27-30-11-7-4-8-12-30/h3-14,22-23,31-32H,15-21,24-27H2,1-2H3,(H,45,51)(H,46,52)(H,42,43,44)/t31-,32+
InChIKeyBRGFIAAKCPCKHC-MEKGRNQZSA-N
MW771.32 g/mol
LogP5.27
Rot. Bonds15

About 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

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 (PubChem CID 142727194) has the molecular formula C40H47ClN8O6 and a molecular weight of 771.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID142727194
Molecular FormulaC40H47ClN8O6
Molecular Weight771.32 g/mol
Exact Mass770.33
IUPAC Name2-[(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
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(N2C[C@H](CC(=O)NOCc3ccccc3)C[C@H](CC(=O)NOCc3ccccc3)C2)n1
InChIInChI=1S/C40H47ClN8O6/c1-28(50)47-15-17-48(18-16-47)33-13-14-35(36(22-33)53-2)43-40-42-23-34(41)39(44-40)49-24-31(20-37(51)45-54-26-29-9-5-3-6-10-29)19-32(25-49)21-38(52)46-55-27-30-11-7-4-8-12-30/h3-14,22-23,31-32H,15-21,24-27H2,1-2H3,(H,45,51)(H,46,52)(H,42,43,44)/t31-,32+
InChIKeyBRGFIAAKCPCKHC-MEKGRNQZSA-N
XLogP5.27
TPSA150.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.32
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-[(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-[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)-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-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 142727212
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-(tert-butylamino)phenyl]piperazin-1-yl]ethanone
CID 72547226
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenoxyphenyl]piperazin-1-yl]ethanone
CID 72546961
1-[4-[4-[[5-chloro-4-(2-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 86729634
1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 162732578
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
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(N2C[C@H](CC(=O)NOCc3ccccc3)C[C@H](CC(=O)NOCc3ccccc3)C2)n1.
What is the InChIKey of 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?
The InChIKey is BRGFIAAKCPCKHC-MEKGRNQZSA-N. The full InChI is InChI=1S/C40H47ClN8O6/c1-28(50)47-15-17-48(18-16-47)33-13-14-35(36(22-33)53-2)43-40-42-23-34(41)39(44-40)49-24-31(20-37(51)45-54-26-29-9-5-3-6-10-29)19-32(25-49)21-38(52)46-55-27-30-11-7-4-8-12-30/h3-14,22-23,31-32H,15-21,24-27H2,1-2H3,(H,45,51)(H,46,52)(H,42,43,44)/t31-,32+.
What are the key properties of 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?
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 has a molecular weight of 771.32 g/mol, XLogP of 5.27, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142727194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).