tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

C62H82ClF3N16O8 — CID 167589045

IUPACtert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC(=O)N1CC(n2cc(N)cn2)C1.CC(C)(C)OC(=O)N1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)(C)C)C1
InChIInChI=1S/C31H39F3N8O4.C20H25ClN4O2.C11H18N4O2/c1-29(2,3)45-23-17-40(18-23)27(43)36-12-20-8-7-19(11-24(20)31(32,33)34)25-9-10-35-26(39-25)38-21-13-37-42(14-21)22-15-41(16-22)28(44)46-30(4,5)6;1-13-9-14(17-7-8-22-18(21)24-17)5-6-15(13)10-23-19(26)25-11-16(12-25)27-20(2,3)4;1-11(2,3)17-10(16)14-6-9(7-14)15-5-8(12)4-13-15/h7-11,13-14,22-23H,12,15-18H2,1-6H3,(H,36,43)(H,35,38,39);5-9,16H,10-12H2,1-4H3,(H,23,26);4-5,9H,6-7,12H2,1-3H3
InChIKeyIENAQIKLSITPQY-UHFFFAOYSA-N
MW1271.89 g/mol
LogP10.67
Rot. Bonds12

About tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 167589045) has the molecular formula C62H82ClF3N16O8 and a molecular weight of 1271.89 g/mol. Its IUPAC name is tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

Compound Nametert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
PubChem CID167589045
Molecular FormulaC62H82ClF3N16O8
Molecular Weight1271.89 g/mol
Exact Mass1270.61
IUPAC Nametert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC(=O)N1CC(n2cc(N)cn2)C1.CC(C)(C)OC(=O)N1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)(C)C)C1
InChIInChI=1S/C31H39F3N8O4.C20H25ClN4O2.C11H18N4O2/c1-29(2,3)45-23-17-40(18-23)27(43)36-12-20-8-7-19(11-24(20)31(32,33)34)25-9-10-35-26(39-25)38-21-13-37-42(14-21)22-15-41(16-22)28(44)46-30(4,5)6;1-13-9-14(17-7-8-22-18(21)24-17)5-6-15(13)10-23-19(26)25-11-16(12-25)27-20(2,3)4;1-11(2,3)17-10(16)14-6-9(7-14)15-5-8(12)4-13-15/h7-11,13-14,22-23H,12,15-18H2,1-6H3,(H,36,43)(H,35,38,39);5-9,16H,10-12H2,1-4H3,(H,23,26);4-5,9H,6-7,12H2,1-3H3
InChIKeyIENAQIKLSITPQY-UHFFFAOYSA-N
XLogP10.67
TPSA267.47 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.89
LogP ≤ 510.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide 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-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639041
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
N-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166633698
N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166635969
N-[[5-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166625724
3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139141
N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139150
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-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The IUPAC name of tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 167589045) is tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.
What is the SMILES notation for tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The canonical SMILES for tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is CC(C)(C)OC(=O)N1CC(n2cc(N)cn2)C1.CC(C)(C)OC(=O)N1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The InChIKey is IENAQIKLSITPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O4.C20H25ClN4O2.C11H18N4O2/c1-29(2,3)45-23-17-40(18-23)27(43)36-12-20-8-7-19(11-24(20)31(32,33)34)25-9-10-35-26(39-25)38-21-13-37-42(14-21)22-15-41(16-22)28(44)46-30(4,5)6;1-13-9-14(17-7-8-22-18(21)24-17)5-6-15(13)10-23-19(26)25-11-16(12-25)27-20(2,3)4;1-11(2,3)17-10(16)14-6-9(7-14)15-5-8(12)4-13-15/h7-11,13-14,22-23H,12,15-18H2,1-6H3,(H,36,43)(H,35,38,39);5-9,16H,10-12H2,1-4H3,(H,23,26);4-5,9H,6-7,12H2,1-3H3.
What are the key properties of tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 1271.89 g/mol, XLogP of 10.67, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-aminopyrazol-1-yl)azetidine-1-carboxylate;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;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 167589045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).