bis(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);deuterioethane;methane

C72H86F2N22O2S2 — CID 165046019

IUPACbis(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);deuterioethane;methane
SMILESC.C.CCc1nc2ccc(-c3cnc(N4CCN(C(=O)NC5CCNCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(-c3cnc(N4CCN(C(=O)NC5CCNCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.[2H]CC
InChIInChI=1S/2C34H36FN11OS.C2H6.2CH4/c2*1-3-27-31(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;1-2;;/h2*4-9,19-21,26,37H,3,10-17H2,1-2H3,(H,40,47);1-2H3;2*1H4/i;;1D;;
InChIKeyOXFOHSLELDURPV-JCJDDGPNSA-N
MW1394.77 g/mol
LogP11.98
Rot. Bonds14

About bis(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);deuterioethane;methane

bis(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);deuterioethane;methane (PubChem CID 165046019) has the molecular formula C72H86F2N22O2S2 and a molecular weight of 1394.77 g/mol. Its IUPAC name is bis(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);deuterioethane;methane.

Molecular Properties

Compound Namebis(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);deuterioethane;methane
PubChem CID165046019
Molecular FormulaC72H86F2N22O2S2
Molecular Weight1394.77 g/mol
Exact Mass1393.68
IUPAC Namebis(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);deuterioethane;methane
SMILESC.C.CCc1nc2ccc(-c3cnc(N4CCN(C(=O)NC5CCNCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(-c3cnc(N4CCN(C(=O)NC5CCNCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.[2H]CC
InChIInChI=1S/2C34H36FN11OS.C2H6.2CH4/c2*1-3-27-31(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;1-2;;/h2*4-9,19-21,26,37H,3,10-17H2,1-2H3,(H,40,47);1-2H3;2*1H4/i;;1D;;
InChIKeyOXFOHSLELDURPV-JCJDDGPNSA-N
XLogP11.98
TPSA261.22 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.77
LogP ≤ 511.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze bis(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);deuterioethane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(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);deuterioethane;methane?
The IUPAC name of bis(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);deuterioethane;methane (CID 165046019) is bis(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);deuterioethane;methane.
What is the SMILES notation for bis(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);deuterioethane;methane?
The canonical SMILES for bis(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);deuterioethane;methane is C.C.CCc1nc2ccc(-c3cnc(N4CCN(C(=O)NC5CCNCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(-c3cnc(N4CCN(C(=O)NC5CCNCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.[2H]CC.
What is the InChIKey of bis(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);deuterioethane;methane?
The InChIKey is OXFOHSLELDURPV-JCJDDGPNSA-N. The full InChI is InChI=1S/2C34H36FN11OS.C2H6.2CH4/c2*1-3-27-31(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;1-2;;/h2*4-9,19-21,26,37H,3,10-17H2,1-2H3,(H,40,47);1-2H3;2*1H4/i;;1D;;.
What are the key properties of bis(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);deuterioethane;methane?
bis(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);deuterioethane;methane has a molecular weight of 1394.77 g/mol, XLogP of 11.98, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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);deuterioethane;methane is sourced from PubChem (CID 165046019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).