4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide

C34H36FN11OS — CID 163239399

IUPAC4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide
SMILESCCc1nc2ccc(-c3cnc(N4CCN(C(=O)NC5CCNCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C34H36FN11OS/c1-3-27-31(43(2)34-42-30(28(18-36)48-34)22-4-7-25(35)8-5-22)46-21-23(6-9-29(46)41-27)24-19-38-32(39-20-24)44-14-16-45(17-15-44)33(47)40-26-10-12-37-13-11-26/h4-9,19-21,26,37H,3,10-17H2,1-2H3,(H,40,47)
InChIKeyUXDTVAUROJLKPR-UHFFFAOYSA-N
MW665.80 g/mol
LogP4.84
Rot. Bonds7

About 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide

4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide (PubChem CID 163239399) has the molecular formula C34H36FN11OS and a molecular weight of 665.80 g/mol. Its IUPAC name is 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide
PubChem CID163239399
Molecular FormulaC34H36FN11OS
Molecular Weight665.80 g/mol
Exact Mass665.28
IUPAC Name4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide
SMILESCCc1nc2ccc(-c3cnc(N4CCN(C(=O)NC5CCNCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C34H36FN11OS/c1-3-27-31(43(2)34-42-30(28(18-36)48-34)22-4-7-25(35)8-5-22)46-21-23(6-9-29(46)41-27)24-19-38-32(39-20-24)44-14-16-45(17-15-44)33(47)40-26-10-12-37-13-11-26/h4-9,19-21,26,37H,3,10-17H2,1-2H3,(H,40,47)
InChIKeyUXDTVAUROJLKPR-UHFFFAOYSA-N
XLogP4.84
TPSA130.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide (CID 163239399) is 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide is CCc1nc2ccc(-c3cnc(N4CCN(C(=O)NC5CCNCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide?
The InChIKey is UXDTVAUROJLKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN11OS/c1-3-27-31(43(2)34-42-30(28(18-36)48-34)22-4-7-25(35)8-5-22)46-21-23(6-9-29(46)41-27)24-19-38-32(39-20-24)44-14-16-45(17-15-44)33(47)40-26-10-12-37-13-11-26/h4-9,19-21,26,37H,3,10-17H2,1-2H3,(H,40,47).
What are the key properties of 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide?
4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide has a molecular weight of 665.80 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide is sourced from PubChem (CID 163239399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).