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

C26H35ClN8O4 — CID 142727213

IUPAC2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(N2C[C@H](CC(N)=O)C[C@H](CC(N)=O)C2)n1
InChIInChI=1S/C26H35ClN8O4/c1-16(36)33-5-7-34(8-6-33)19-3-4-21(22(12-19)39-2)31-26-30-13-20(27)25(32-26)35-14-17(10-23(28)37)9-18(15-35)11-24(29)38/h3-4,12-13,17-18H,5-11,14-15H2,1-2H3,(H2,28,37)(H2,29,38)(H,30,31,32)/t17-,18+
InChIKeyCZKNMHOUOWPBCO-HDICACEKSA-N
MW559.07 g/mol
LogP1.74
Rot. Bonds9

About 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

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 (PubChem CID 142727213) has the molecular formula C26H35ClN8O4 and a molecular weight of 559.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide
PubChem CID142727213
Molecular FormulaC26H35ClN8O4
Molecular Weight559.07 g/mol
Exact Mass558.25
IUPAC Name2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(N2C[C@H](CC(N)=O)C[C@H](CC(N)=O)C2)n1
InChIInChI=1S/C26H35ClN8O4/c1-16(36)33-5-7-34(8-6-33)19-3-4-21(22(12-19)39-2)31-26-30-13-20(27)25(32-26)35-14-17(10-23(28)37)9-18(15-35)11-24(29)38/h3-4,12-13,17-18H,5-11,14-15H2,1-2H3,(H2,28,37)(H2,29,38)(H,30,31,32)/t17-,18+
InChIKeyCZKNMHOUOWPBCO-HDICACEKSA-N
XLogP1.74
TPSA160.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(3S,5R)-5-(2-amino-2-oxoethyl)-1-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]acetamide
CID 142727272
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-[(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-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 162732578
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-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
2-[4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-fluoroanilino]-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetaldehyde
CID 118105654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(N2C[C@H](CC(N)=O)C[C@H](CC(N)=O)C2)n1.
What is the InChIKey of 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?
The InChIKey is CZKNMHOUOWPBCO-HDICACEKSA-N. The full InChI is InChI=1S/C26H35ClN8O4/c1-16(36)33-5-7-34(8-6-33)19-3-4-21(22(12-19)39-2)31-26-30-13-20(27)25(32-26)35-14-17(10-23(28)37)9-18(15-35)11-24(29)38/h3-4,12-13,17-18H,5-11,14-15H2,1-2H3,(H2,28,37)(H2,29,38)(H,30,31,32)/t17-,18+.
What are the key properties of 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?
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 has a molecular weight of 559.07 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142727213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).