tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate

C24H30F2N8O4 — CID 67543613

IUPACtert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(NC2CN(C(=O)OC(C)(C)C)C2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H30F2N8O4/c1-24(2,3)38-23(35)33-12-14(13-33)27-20-29-21(32-8-10-37-11-9-32)31-22(30-20)34-15-6-5-7-16(36-4)17(15)28-19(34)18(25)26/h5-7,14,18H,8-13H2,1-4H3,(H,27,29,30,31)
InChIKeyKUPUURHATLHRJJ-UHFFFAOYSA-N
MW532.55 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate (PubChem CID 67543613) has the molecular formula C24H30F2N8O4 and a molecular weight of 532.55 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate
PubChem CID67543613
Molecular FormulaC24H30F2N8O4
Molecular Weight532.55 g/mol
Exact Mass532.24
IUPAC Nametert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(NC2CN(C(=O)OC(C)(C)C)C2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H30F2N8O4/c1-24(2,3)38-23(35)33-12-14(13-33)27-20-29-21(32-8-10-37-11-9-32)31-22(30-20)34-15-6-5-7-16(36-4)17(15)28-19(34)18(25)26/h5-7,14,18H,8-13H2,1-4H3,(H,27,29,30,31)
InChIKeyKUPUURHATLHRJJ-UHFFFAOYSA-N
XLogP3.02
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate
CID 66698068
tert-butyl (3S)-3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]pyrrolidine-1-carboxylate
CID 123156117
tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate
CID 66698126
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 118305889
tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate
CID 67545781
2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide
CID 90763950
2-chloro-1-[3-[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidin-1-yl]ethanone
CID 58168430
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]morpholine
CID 67527929
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-(piperidin-4-ylmethyl)-1,3,5-triazin-2-amine
CID 66698095
tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid
CID 66839242
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid
CID 66839775
N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide
CID 87113969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate (CID 67543613) is tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate is COc1cccc2c1nc(C(F)F)n2-c1nc(NC2CN(C(=O)OC(C)(C)C)C2)nc(N2CCOCC2)n1.
What is the InChIKey of tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate?
The InChIKey is KUPUURHATLHRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N8O4/c1-24(2,3)38-23(35)33-12-14(13-33)27-20-29-21(32-8-10-37-11-9-32)31-22(30-20)34-15-6-5-7-16(36-4)17(15)28-19(34)18(25)26/h5-7,14,18H,8-13H2,1-4H3,(H,27,29,30,31).
What are the key properties of tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate has a molecular weight of 532.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 67543613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).