tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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

C60H81ClN14O6 — CID 158081075

IUPACtert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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
SMILESCC(C)(C)OC(=O)N1CC(n2cc(N)cn2)C1.Cc1cc(-c2ccnc(Cl)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/C28H37N7O2.C21H26ClN3O2.C11H18N4O2/c1-19-12-21(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;1-14-11-16(18-9-10-23-20(22)24-18)6-5-15(14)7-8-19(26)25-12-17(13-25)27-21(2,3)4;1-11(2,3)17-10(16)14-6-9(7-14)15-5-8(12)4-13-15/h6-7,10-14,23-24H,8-9,15-18H2,1-5H3,(H,29,31,32);5-6,9-11,17H,7-8,12-13H2,1-4H3;4-5,9H,6-7,12H2,1-3H3
InChIKeyFMYPYNBAUOUAQO-UHFFFAOYSA-N
MW1129.85 g/mol
LogP9.16
Rot. Bonds14

About tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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 158081075) has the molecular formula C60H81ClN14O6 and a molecular weight of 1129.85 g/mol. Its IUPAC name is tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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 CID158081075
Molecular FormulaC60H81ClN14O6
Molecular Weight1129.85 g/mol
Exact Mass1128.62
IUPAC Nametert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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
SMILESCC(C)(C)OC(=O)N1CC(n2cc(N)cn2)C1.Cc1cc(-c2ccnc(Cl)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/C28H37N7O2.C21H26ClN3O2.C11H18N4O2/c1-19-12-21(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;1-14-11-16(18-9-10-23-20(22)24-18)6-5-15(14)7-8-19(26)25-12-17(13-25)27-21(2,3)4;1-11(2,3)17-10(16)14-6-9(7-14)15-5-8(12)4-13-15/h6-7,10-14,23-24H,8-9,15-18H2,1-5H3,(H,29,31,32);5-6,9-11,17H,7-8,12-13H2,1-4H3;4-5,9H,6-7,12H2,1-3H3
InChIKeyFMYPYNBAUOUAQO-UHFFFAOYSA-N
XLogP9.16
TPSA217.11 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.85
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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

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
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
N-[[4-[2-[[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639020
N-[[4-[2-[[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639021
Tert-butyl 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 122639058
N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639073
N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639161
N-[[4-[2-[[1-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639162

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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 158081075) is tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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 CC(C)(C)OC(=O)N1CC(n2cc(N)cn2)C1.Cc1cc(-c2ccnc(Cl)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-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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 FMYPYNBAUOUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2.C21H26ClN3O2.C11H18N4O2/c1-19-12-21(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;1-14-11-16(18-9-10-23-20(22)24-18)6-5-15(14)7-8-19(26)25-12-17(13-25)27-21(2,3)4;1-11(2,3)17-10(16)14-6-9(7-14)15-5-8(12)4-13-15/h6-7,10-14,23-24H,8-9,15-18H2,1-5H3,(H,29,31,32);5-6,9-11,17H,7-8,12-13H2,1-4H3;4-5,9H,6-7,12H2,1-3H3.
What are the key properties of tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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 1129.85 g/mol, XLogP of 9.16, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;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 158081075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).