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

C26H34F2N8O4 — CID 123156117

IUPACtert-butyl (3S)-3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]pyrrolidine-1-carboxylate
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C26H34F2N8O4/c1-26(2,3)40-25(37)35-10-9-16(15-35)33(4)22-30-23(34-11-13-39-14-12-34)32-24(31-22)36-17-7-6-8-18(38-5)19(17)29-21(36)20(27)28/h6-8,16,20H,9-15H2,1-5H3/t16-/m0/s1
InChIKeyWJSPZSRTWHVZCM-INIZCTEOSA-N
MW560.61 g/mol
LogP3.44
Rot. Bonds6

About 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

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 (PubChem CID 123156117) has the molecular formula C26H34F2N8O4 and a molecular weight of 560.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]pyrrolidine-1-carboxylate
PubChem CID123156117
Molecular FormulaC26H34F2N8O4
Molecular Weight560.61 g/mol
Exact Mass560.27
IUPAC Nametert-butyl (3S)-3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]pyrrolidine-1-carboxylate
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C26H34F2N8O4/c1-26(2,3)40-25(37)35-10-9-16(15-35)33(4)22-30-23(34-11-13-39-14-12-34)32-24(31-22)36-17-7-6-8-18(38-5)19(17)29-21(36)20(27)28/h6-8,16,20H,9-15H2,1-5H3/t16-/m0/s1
InChIKeyWJSPZSRTWHVZCM-INIZCTEOSA-N
XLogP3.44
TPSA110.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone
CID 58168384
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-piperidin-1-yl-1,3,5-triazin-2-yl]morpholine
CID 67527929
5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine
CID 123704868
N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide
CID 87439625
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline
CID 53488104
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-(piperidin-4-ylmethyl)-1,3,5-triazin-2-amine
CID 66698095
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
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 66852298

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of 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?
The InChIKey is WJSPZSRTWHVZCM-INIZCTEOSA-N. The full InChI is InChI=1S/C26H34F2N8O4/c1-26(2,3)40-25(37)35-10-9-16(15-35)33(4)22-30-23(34-11-13-39-14-12-34)32-24(31-22)36-17-7-6-8-18(38-5)19(17)29-21(36)20(27)28/h6-8,16,20H,9-15H2,1-5H3/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 560.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123156117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).