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

C36H37FN10O3S — CID 163239446

IUPACtert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate
SMILESCCc1nc2ccc(-c3cnc(NC4CN(C(=O)C5CN(C(=O)OC(C)(C)C)C5)C4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C36H37FN10O3S/c1-6-27-31(44(5)34-43-30(28(13-38)51-34)21-7-10-25(37)11-8-21)47-18-22(9-12-29(47)42-27)23-14-39-33(40-15-23)41-26-19-45(20-26)32(48)24-16-46(17-24)35(49)50-36(2,3)4/h7-12,14-15,18,24,26H,6,16-17,19-20H2,1-5H3,(H,39,40,41)
InChIKeyYAFGRHDKEFWIDP-UHFFFAOYSA-N
MW708.82 g/mol
LogP5.75
Rot. Bonds8

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

tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate (PubChem CID 163239446) has the molecular formula C36H37FN10O3S and a molecular weight of 708.82 g/mol. Its IUPAC name is tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate
PubChem CID163239446
Molecular FormulaC36H37FN10O3S
Molecular Weight708.82 g/mol
Exact Mass708.28
IUPAC Nametert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate
SMILESCCc1nc2ccc(-c3cnc(NC4CN(C(=O)C5CN(C(=O)OC(C)(C)C)C5)C4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C36H37FN10O3S/c1-6-27-31(44(5)34-43-30(28(13-38)51-34)21-7-10-25(37)11-8-21)47-18-22(9-12-29(47)42-27)23-14-39-33(40-15-23)41-26-19-45(20-26)32(48)24-16-46(17-24)35(49)50-36(2,3)4/h7-12,14-15,18,24,26H,6,16-17,19-20H2,1-5H3,(H,39,40,41)
InChIKeyYAFGRHDKEFWIDP-UHFFFAOYSA-N
XLogP5.75
TPSA144.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Related Compounds

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
2-[[2-ethyl-6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 163239596
2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 165033327
2-[[6-[2-[4-(azetidin-3-ylmethyl)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;tert-butyl 3-aminoazetidine-1-carboxylate;2-[[2-ethyl-6-[2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane
CID 164983659
2-[[6-[2-(3-cyclopropyl-2-oxopropyl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 165061506
2-[[6-[2-[3-(azetidin-3-ylamino)azetidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 163239579
2-[[2-ethyl-6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 163239387
2-[[2-ethyl-6-[6-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 163239518
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
2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 163239614
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;formic acid
CID 163239529
deuterio(fluoro)methane;2-[[2-ethyl-6-[6-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;1-methylazetidine-3-carboxylic acid
CID 165094049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate (CID 163239446) is tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate is CCc1nc2ccc(-c3cnc(NC4CN(C(=O)C5CN(C(=O)OC(C)(C)C)C5)C4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is YAFGRHDKEFWIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN10O3S/c1-6-27-31(44(5)34-43-30(28(13-38)51-34)21-7-10-25(37)11-8-21)47-18-22(9-12-29(47)42-27)23-14-39-33(40-15-23)41-26-19-45(20-26)32(48)24-16-46(17-24)35(49)50-36(2,3)4/h7-12,14-15,18,24,26H,6,16-17,19-20H2,1-5H3,(H,39,40,41).
What are the key properties of tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate?
tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 708.82 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 163239446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).