1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone

C25H26ClN7O — CID 45381987

IUPAC1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(C)c2C)CC1
InChIInChI=1S/C25H26ClN7O/c1-16-17(2)21(32-12-10-31(11-13-32)18(3)34)8-7-20(16)29-25-28-14-19(26)24(30-25)22-15-27-23-6-4-5-9-33(22)23/h4-9,14-15H,10-13H2,1-3H3,(H,28,29,30)
InChIKeyWBENLKMSAFNXOR-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.47
Rot. Bonds4

About 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone

1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone (PubChem CID 45381987) has the molecular formula C25H26ClN7O and a molecular weight of 475.98 g/mol. Its IUPAC name is 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone
PubChem CID45381987
Molecular FormulaC25H26ClN7O
Molecular Weight475.98 g/mol
Exact Mass475.19
IUPAC Name1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(C)c2C)CC1
InChIInChI=1S/C25H26ClN7O/c1-16-17(2)21(32-12-10-31(11-13-32)18(3)34)8-7-20(16)29-25-28-14-19(26)24(30-25)22-15-27-23-6-4-5-9-33(22)23/h4-9,14-15H,10-13H2,1-3H3,(H,28,29,30)
InChIKeyWBENLKMSAFNXOR-UHFFFAOYSA-N
XLogP4.47
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Diphenyl purine derivative 5
CID 72713196
Bms-279700
CID 9844320
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CID 162396659
N-(2-chloro-6-methylphenyl)-12-(4-methylpiperazin-1-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9866128
N-(2-chloro-6-methylphenyl)-12-morpholin-4-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9908658
7-N-(2-chloro-6-methylphenyl)-12-N,12-N-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine
CID 11175620
4-[2-(4-Chlorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745380
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
CID 44444862
7-(2-Chlorophenyl)-12-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 68195324
N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 118475723
N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 130431343
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CID 16009054

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone (CID 45381987) is 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(C)c2C)CC1.
What is the InChIKey of 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone?
The InChIKey is WBENLKMSAFNXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O/c1-16-17(2)21(32-12-10-31(11-13-32)18(3)34)8-7-20(16)29-25-28-14-19(26)24(30-25)22-15-27-23-6-4-5-9-33(22)23/h4-9,14-15H,10-13H2,1-3H3,(H,28,29,30).
What are the key properties of 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone has a molecular weight of 475.98 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2,3-dimethylphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 45381987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).