tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate

C38H41FN10O3S — CID 164728815

IUPACtert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCc1nc2ccc(-c3cnc(N4CC(C(=O)NC5CCN(C(=O)OC(C)(C)C)CC5)C4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C38H41FN10O3S/c1-6-29-34(46(5)36-45-32(30(17-40)53-36)23-7-10-27(39)11-8-23)49-22-24(9-12-31(49)44-29)25-18-41-35(42-19-25)48-20-26(21-48)33(50)43-28-13-15-47(16-14-28)37(51)52-38(2,3)4/h7-12,18-19,22,26,28H,6,13-16,20-21H2,1-5H3,(H,43,50)
InChIKeyUSHVULNYRXSWKV-UHFFFAOYSA-N
MW736.88 g/mol
LogP6.21
Rot. Bonds8

About tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 164728815) has the molecular formula C38H41FN10O3S and a molecular weight of 736.88 g/mol. Its IUPAC name is tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID164728815
Molecular FormulaC38H41FN10O3S
Molecular Weight736.88 g/mol
Exact Mass736.31
IUPAC Nametert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCc1nc2ccc(-c3cnc(N4CC(C(=O)NC5CCN(C(=O)OC(C)(C)C)CC5)C4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C38H41FN10O3S/c1-6-29-34(46(5)36-45-32(30(17-40)53-36)23-7-10-27(39)11-8-23)49-22-24(9-12-31(49)44-29)25-18-41-35(42-19-25)48-20-26(21-48)33(50)43-28-13-15-47(16-14-28)37(51)52-38(2,3)4/h7-12,18-19,22,26,28H,6,13-16,20-21H2,1-5H3,(H,43,50)
InChIKeyUSHVULNYRXSWKV-UHFFFAOYSA-N
XLogP6.21
TPSA144.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.88
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 164728815) is tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate is CCc1nc2ccc(-c3cnc(N4CC(C(=O)NC5CCN(C(=O)OC(C)(C)C)CC5)C4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is USHVULNYRXSWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN10O3S/c1-6-29-34(46(5)36-45-32(30(17-40)53-36)23-7-10-27(39)11-8-23)49-22-24(9-12-31(49)44-29)25-18-41-35(42-19-25)48-20-26(21-48)33(50)43-28-13-15-47(16-14-28)37(51)52-38(2,3)4/h7-12,18-19,22,26,28H,6,13-16,20-21H2,1-5H3,(H,43,50).
What are the key properties of tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 736.88 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 164728815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).