tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one

C60H80N14O6 — CID 158006623

IUPACtert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)n2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.Cc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1
InChIInChI=1S/C32H43N7O4.C28H37N7O2/c1-21-14-23(9-8-22(21)10-11-28(40)37-19-26(20-37)42-31(2,3)4)27-12-13-33-29(36-27)35-24-15-34-39(16-24)25-17-38(18-25)30(41)43-32(5,6)7;1-19-12-21(7-6-20(19)8-9-26(36)34-17-24(18-34)37-28(2,3)4)25-10-11-29-27(32-25)31-22-13-30-35(14-22)23-15-33(5)16-23/h8-9,12-16,25-26H,10-11,17-20H2,1-7H3,(H,33,35,36);6-7,10-14,23-24H,8-9,15-18H2,1-5H3,(H,29,31,32)
InChIKeyFEJGOYRXQKYGBF-UHFFFAOYSA-N
MW1093.39 g/mol
LogP8.98
Rot. Bonds16

About tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one

tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one (PubChem CID 158006623) has the molecular formula C60H80N14O6 and a molecular weight of 1093.39 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one
PubChem CID158006623
Molecular FormulaC60H80N14O6
Molecular Weight1093.39 g/mol
Exact Mass1092.64
IUPAC Nametert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)n2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.Cc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1
InChIInChI=1S/C32H43N7O4.C28H37N7O2/c1-21-14-23(9-8-22(21)10-11-28(40)37-19-26(20-37)42-31(2,3)4)27-12-13-33-29(36-27)35-24-15-34-39(16-24)25-17-38(18-25)30(41)43-32(5,6)7;1-19-12-21(7-6-20(19)8-9-26(36)34-17-24(18-34)37-28(2,3)4)25-10-11-29-27(32-25)31-22-13-30-35(14-22)23-15-33(5)16-23/h8-9,12-16,25-26H,10-11,17-20H2,1-7H3,(H,33,35,36);6-7,10-14,23-24H,8-9,15-18H2,1-5H3,(H,29,31,32)
InChIKeyFEJGOYRXQKYGBF-UHFFFAOYSA-N
XLogP8.98
TPSA203.12 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.39
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one with MolForge

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Related Compounds

Biib-068
CID 118139356
N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139372
N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166629483
2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166632327
3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
CID 118139218
N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139341
N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139401
N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139530
Tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate
CID 118139732
N-[[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118155858
N-[[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118155859
tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 118155986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one?
The IUPAC name of tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one (CID 158006623) is tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one.
What is the SMILES notation for tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one?
The canonical SMILES for tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one is Cc1cc(-c2ccnc(Nc3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)n2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.Cc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one?
The InChIKey is FEJGOYRXQKYGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O4.C28H37N7O2/c1-21-14-23(9-8-22(21)10-11-28(40)37-19-26(20-37)42-31(2,3)4)27-12-13-33-29(36-27)35-24-15-34-39(16-24)25-17-38(18-25)30(41)43-32(5,6)7;1-19-12-21(7-6-20(19)8-9-26(36)34-17-24(18-34)37-28(2,3)4)25-10-11-29-27(32-25)31-22-13-30-35(14-22)23-15-33(5)16-23/h8-9,12-16,25-26H,10-11,17-20H2,1-7H3,(H,33,35,36);6-7,10-14,23-24H,8-9,15-18H2,1-5H3,(H,29,31,32).
What are the key properties of tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one?
tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one has a molecular weight of 1093.39 g/mol, XLogP of 8.98, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-[3-methyl-4-[3-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-oxopropyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 158006623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).