tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

C66H91ClN14O8 — CID 158297382

IUPACtert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C33H45N7O4.C20H24ClN3O2.C13H22N4O2/c1-22(2)43-28-20-39(21-28)30(41)10-9-24-7-8-25(17-23(24)3)29-11-14-34-31(37-29)36-26-18-35-40(19-26)27-12-15-38(16-13-27)32(42)44-33(4,5)6;1-13(2)26-17-11-24(12-17)19(25)7-6-15-4-5-16(10-14(15)3)18-8-9-22-20(21)23-18;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17/h7-8,11,14,17-19,22,27-28H,9-10,12-13,15-16,20-21H2,1-6H3,(H,34,36,37);4-5,8-10,13,17H,6-7,11-12H2,1-3H3;8-9,11H,4-7,14H2,1-3H3
InChIKeyGMBQQSFVGFOZNX-UHFFFAOYSA-N
MW1244.00 g/mol
LogP11.24
Rot. Bonds16

About tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (PubChem CID 158297382) has the molecular formula C66H91ClN14O8 and a molecular weight of 1244.00 g/mol. Its IUPAC name is tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Nametert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
PubChem CID158297382
Molecular FormulaC66H91ClN14O8
Molecular Weight1244.00 g/mol
Exact Mass1242.68
IUPAC Nametert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C33H45N7O4.C20H24ClN3O2.C13H22N4O2/c1-22(2)43-28-20-39(21-28)30(41)10-9-24-7-8-25(17-23(24)3)29-11-14-34-31(37-29)36-26-18-35-40(19-26)27-12-15-38(16-13-27)32(42)44-33(4,5)6;1-13(2)26-17-11-24(12-17)19(25)7-6-15-4-5-16(10-14(15)3)18-8-9-22-20(21)23-18;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17/h7-8,11,14,17-19,22,27-28H,9-10,12-13,15-16,20-21H2,1-6H3,(H,34,36,37);4-5,8-10,13,17H,6-7,11-12H2,1-3H3;8-9,11H,4-7,14H2,1-3H3
InChIKeyGMBQQSFVGFOZNX-UHFFFAOYSA-N
XLogP11.24
TPSA243.41 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.00
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one with MolForge

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Related Compounds

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
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
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
tert-butyl (3R,4R)-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 140856488
2-[2-[2-[2-[[1-(1-Acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 144903490
3-[4-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 153133324
tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde
CID 157101249
4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one;4-(trifluoromethyl)piperidine
CID 160237065
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
N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 167606417
N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 167614995
N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;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 167656473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The IUPAC name of tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (CID 158297382) is tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.
What is the SMILES notation for tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The canonical SMILES for tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.
What is the InChIKey of tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The InChIKey is GMBQQSFVGFOZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O4.C20H24ClN3O2.C13H22N4O2/c1-22(2)43-28-20-39(21-28)30(41)10-9-24-7-8-25(17-23(24)3)29-11-14-34-31(37-29)36-26-18-35-40(19-26)27-12-15-38(16-13-27)32(42)44-33(4,5)6;1-13(2)26-17-11-24(12-17)19(25)7-6-15-4-5-16(10-14(15)3)18-8-9-22-20(21)23-18;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17/h7-8,11,14,17-19,22,27-28H,9-10,12-13,15-16,20-21H2,1-6H3,(H,34,36,37);4-5,8-10,13,17H,6-7,11-12H2,1-3H3;8-9,11H,4-7,14H2,1-3H3.
What are the key properties of tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one has a molecular weight of 1244.00 g/mol, XLogP of 11.24, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 158297382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).