N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide

C23H26ClN7O2 — CID 177118033

IUPACN-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide
SMILESCOc1cc(N2CCNCC2)c(NC(C)=O)cc1Nc1ncc(Cl)c(Nc2ccccc2)n1
InChIInChI=1S/C23H26ClN7O2/c1-15(32)27-18-12-19(21(33-2)13-20(18)31-10-8-25-9-11-31)29-23-26-14-17(24)22(30-23)28-16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3,(H,27,32)(H2,26,28,29,30)
InChIKeyDIOCQKPOLHLNTE-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.99
Rot. Bonds7

About N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide

N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide (PubChem CID 177118033) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide
PubChem CID177118033
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC NameN-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide
SMILESCOc1cc(N2CCNCC2)c(NC(C)=O)cc1Nc1ncc(Cl)c(Nc2ccccc2)n1
InChIInChI=1S/C23H26ClN7O2/c1-15(32)27-18-12-19(21(33-2)13-20(18)31-10-8-25-9-11-31)29-23-26-14-17(24)22(30-23)28-16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3,(H,27,32)(H2,26,28,29,30)
InChIKeyDIOCQKPOLHLNTE-UHFFFAOYSA-N
XLogP3.99
TPSA103.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide
CID 176856572
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547374
2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 129281932
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidine-1-carboxamide
CID 155520848
(E)-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-piperidin-1-ylbut-2-enamide
CID 176856571
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 87055351
N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547398
5-chloro-2-[(2-methoxy-4-piperazin-1-ylphenyl)methyl]-N-phenylpyrimidin-4-amine
CID 177118014
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenoxyphenyl]piperazin-1-yl]ethanone
CID 72546961

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide?
The IUPAC name of N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide (CID 177118033) is N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide.
What is the SMILES notation for N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide?
The canonical SMILES for N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide is COc1cc(N2CCNCC2)c(NC(C)=O)cc1Nc1ncc(Cl)c(Nc2ccccc2)n1.
What is the InChIKey of N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide?
The InChIKey is DIOCQKPOLHLNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-15(32)27-18-12-19(21(33-2)13-20(18)31-10-8-25-9-11-31)29-23-26-14-17(24)22(30-23)28-16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3,(H,27,32)(H2,26,28,29,30).
What are the key properties of N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide?
N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide has a molecular weight of 467.96 g/mol, XLogP of 3.99, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide is sourced from PubChem (CID 177118033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).