benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine

C106H114BCl7N28O6 — CID 167700433

About benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine

benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine (PubChem CID 167700433) has the molecular formula C106H114BCl7N28O6 and a molecular weight of 2135.25 g/mol. Its IUPAC name is benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine.

Molecular Properties

• Compound Name: benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine
• PubChem CID: 167700433
• Molecular Formula: C106H114BCl7N28O6
• Molecular Weight: 2135.25 g/mol
• Exact Mass: 2130.74
• IUPAC Name: benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine
• SMILES: CC1(C)OB(c2ccc(NCC3(C#N)CC3)cc2)OC1(C)C.Clc1ncc(Cl)c(Cl)n1.N#CC1(CNc2ccc(-c3nc(Cl)ncc3Cl)cc2)CC1.N#CC1(CNc2ccc(-c3nc(Nc4cnn(C5CCN(C(=O)OCc6ccccc6)CC5)c4)ncc3Cl)cc2)CC1.N#CC1(CNc2ccc(-c3nc(Nc4cnn(C5CCNCC5)c4)ncc3Cl)cc2)CC1.Nc1cnn(C2CCN(C(=O)OCc3ccccc3)CC2)c1.[H][H]
• InChI: InChI=1S/C31H31ClN8O2.C23H25ClN8.C17H23BN2O2.C16H20N4O2.C15H12Cl2N4.C4HCl3N2.H2/c32-27-17-34-29(38-28(27)23-6-8-24(9-7-23)35-21-31(20-33)12-13-31)37-25-16-36-40(18-25)26-10-14-39(15-11-26)30(41)42-19-22-4-2-1-3-5-22;24-20-12-27-22(30-18-11-29-32(13-18)19-5-9-26-10-6-19)31-21(20)16-1-3-17(4-2-16)28-15-23(14-25)7-8-23;1-15(2)16(3,4)22-18(21-15)13-5-7-14(8-6-13)20-12-17(11-19)9-10-17;17-14-10-18-20(11-14)15-6-8-19(9-7-15)16(21)22-12-13-4-2-1-3-5-13;16-12-7-19-14(17)21-13(12)10-1-3-11(4-2-10)20-9-15(8-18)5-6-15;5-2-1-8-4(7)9-3(2)6;/h1-9,16-18,26,35H,10-15,19,21H2,(H,34,37,38);1-4,11-13,19,26,28H,5-10,15H2,(H,27,30,31);5-8,20H,9-10,12H2,1-4H3;1-5,10-11,15H,6-9,12,17H2;1-4,7,20H,5-6,9H2;1H;1H
• InChIKey: YHJUGLAMGKLZES-UHFFFAOYSA-N
• XLogP: 22.79
• TPSA: 439.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2135.25
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine?

The IUPAC name of benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine (CID 167700433) is benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine.

What is the SMILES notation for benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine?

The canonical SMILES for benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine is CC1(C)OB(c2ccc(NCC3(C#N)CC3)cc2)OC1(C)C.Clc1ncc(Cl)c(Cl)n1.N#CC1(CNc2ccc(-c3nc(Cl)ncc3Cl)cc2)CC1.N#CC1(CNc2ccc(-c3nc(Nc4cnn(C5CCN(C(=O)OCc6ccccc6)CC5)c4)ncc3Cl)cc2)CC1.N#CC1(CNc2ccc(-c3nc(Nc4cnn(C5CCNCC5)c4)ncc3Cl)cc2)CC1.Nc1cnn(C2CCN(C(=O)OCc3ccccc3)CC2)c1.[H][H].

What is the InChIKey of benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine?

The InChIKey is YHJUGLAMGKLZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN8O2.C23H25ClN8.C17H23BN2O2.C16H20N4O2.C15H12Cl2N4.C4HCl3N2.H2/c32-27-17-34-29(38-28(27)23-6-8-24(9-7-23)35-21-31(20-33)12-13-31)37-25-16-36-40(18-25)26-10-14-39(15-11-26)30(41)42-19-22-4-2-1-3-5-22;24-20-12-27-22(30-18-11-29-32(13-18)19-5-9-26-10-6-19)31-21(20)16-1-3-17(4-2-16)28-15-23(14-25)7-8-23;1-15(2)16(3,4)22-18(21-15)13-5-7-14(8-6-13)20-12-17(11-19)9-10-17;17-14-10-18-20(11-14)15-6-8-19(9-7-15)16(21)22-12-13-4-2-1-3-5-13;16-12-7-19-14(17)21-13(12)10-1-3-11(4-2-10)20-9-15(8-18)5-6-15;5-2-1-8-4(7)9-3(2)6;/h1-9,16-18,26,35H,10-15,19,21H2,(H,34,37,38);1-4,11-13,19,26,28H,5-10,15H2,(H,27,30,31);5-8,20H,9-10,12H2,1-4H3;1-5,10-11,15H,6-9,12,17H2;1-4,7,20H,5-6,9H2;1H;1H.

What are the key properties of benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine?

benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine has a molecular weight of 2135.25 g/mol, XLogP of 22.79, 27 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine is sourced from PubChem (CID 167700433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).