4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one

C29H36FN7OS — CID 90420461

IUPAC4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one
SMILESCCc1nc2ccc(N3CCN(C(=O)CCCN(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C29H36FN7OS/c1-5-24-28(34(4)29-32-25(20-39-29)21-8-10-22(30)11-9-21)37-19-23(12-13-26(37)31-24)35-15-17-36(18-16-35)27(38)7-6-14-33(2)3/h8-13,19-20H,5-7,14-18H2,1-4H3
InChIKeyUIRRZWXOGPFOLP-UHFFFAOYSA-N
MW549.72 g/mol
LogP4.92
Rot. Bonds9

About 4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one

4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one (PubChem CID 90420461) has the molecular formula C29H36FN7OS and a molecular weight of 549.72 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one
PubChem CID90420461
Molecular FormulaC29H36FN7OS
Molecular Weight549.72 g/mol
Exact Mass549.27
IUPAC Name4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one
SMILESCCc1nc2ccc(N3CCN(C(=O)CCCN(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C29H36FN7OS/c1-5-24-28(34(4)29-32-25(20-39-29)21-8-10-22(30)11-9-21)37-19-23(12-13-26(37)31-24)35-15-17-36(18-16-35)27(38)7-6-14-33(2)3/h8-13,19-20H,5-7,14-18H2,1-4H3
InChIKeyUIRRZWXOGPFOLP-UHFFFAOYSA-N
XLogP4.92
TPSA60.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one (CID 90420461) is 4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one is CCc1nc2ccc(N3CCN(C(=O)CCCN(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one?
The InChIKey is UIRRZWXOGPFOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7OS/c1-5-24-28(34(4)29-32-25(20-39-29)21-8-10-22(30)11-9-21)37-19-23(12-13-26(37)31-24)35-15-17-36(18-16-35)27(38)7-6-14-33(2)3/h8-13,19-20H,5-7,14-18H2,1-4H3.
What are the key properties of 4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one?
4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one has a molecular weight of 549.72 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 90420461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).