4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one — IUPAC name, SMILES, InChIKey & properties

Name: 4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one

4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 159067645) has the molecular formula C74H71ClFN17O3S and a molecular weight of 1333.02 g/mol. Its IUPAC name is 4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name	4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID	159067645
Molecular Formula	C74H71ClFN17O3S
Molecular Weight	1333.02 g/mol
Exact Mass	1331.53
IUPAC Name	4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
SMILES	CCN1CCN(c2ccc(Nc3ccc(-c4cc[nH]c(=O)c4)n4ccnc34)cc2Cl)CC1.C[C@@H]1CN(c2ccc(Nc3ccc(-c4cc[nH]c(=O)c4)n4ccnc34)cc2F)C[C@H](C)N1C.Cc1nc(-c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2)cs1
InChI	InChI=1S/C25H27FN6O.C25H19N5OS.C24H25ClN6O/c1-16-14-31(15-17(2)30(16)3)23-6-4-19(13-20(23)26)29-21-5-7-22(32-11-10-28-25(21)32)18-8-9-27-24(33)12-18;1-15-28-22(14-32-15)16-2-5-19(6-3-16)29-21-8-9-23(30-11-10-26-24(21)30)17-4-7-20-18(12-17)13-27-25(20)31;1-2-29-11-13-30(14-12-29)22-5-3-18(16-19(22)25)28-20-4-6-21(31-10-9-27-24(20)31)17-7-8-26-23(32)15-17/h4-13,16-17,29H,14-15H2,1-3H3,(H,27,33);2-12,14,29H,13H2,1H3,(H,27,31);3-10,15-16,28H,2,11-14H2,1H3,(H,26,32)/t16-,17+;;
InChIKey	JZGLULIXDADXPX-VWDRLOGHSA-N
XLogP	13.75
TPSA	208.66 Å²
H-Bond Donors	6
H-Bond Acceptors	18
Rotatable Bonds	13
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.02
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze 4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one (CID 159067645) is 4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one is CCN1CCN(c2ccc(Nc3ccc(-c4cc[nH]c(=O)c4)n4ccnc34)cc2Cl)CC1.C[C@@H]1CN(c2ccc(Nc3ccc(-c4cc[nH]c(=O)c4)n4ccnc34)cc2F)C[C@H](C)N1C.Cc1nc(-c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2)cs1.

What is the InChIKey of 4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is JZGLULIXDADXPX-VWDRLOGHSA-N. The full InChI is InChI=1S/C25H27FN6O.C25H19N5OS.C24H25ClN6O/c1-16-14-31(15-17(2)30(16)3)23-6-4-19(13-20(23)26)29-21-5-7-22(32-11-10-28-25(21)32)18-8-9-27-24(33)12-18;1-15-28-22(14-32-15)16-2-5-19(6-3-16)29-21-8-9-23(30-11-10-26-24(21)30)17-4-7-20-18(12-17)13-27-25(20)31;1-2-29-11-13-30(14-12-29)22-5-3-18(16-19(22)25)28-20-4-6-21(31-10-9-27-24(20)31)17-7-8-26-23(32)15-17/h4-13,16-17,29H,14-15H2,1-3H3,(H,27,33);2-12,14,29H,13H2,1H3,(H,27,31);3-10,15-16,28H,2,11-14H2,1H3,(H,26,32)/t16-,17+;;.

What are the key properties of 4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?

Where does this data come from?

All data for 4-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;4-[8-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]imidazo[1,2-a]pyridin-5-yl]-1H-pyridin-2-one;5-[8-[4-(2-methyl-1,3-thiazol-4-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 159067645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).