tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde

C62H98BClF3N21O7 — CID 159061376

About tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde

tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde (PubChem CID 159061376) has the molecular formula C62H98BClF3N21O7 and a molecular weight of 1353.87 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159061376
• Molecular Formula: C62H98BClF3N21O7
• Molecular Weight: 1353.87 g/mol
• Exact Mass: 1352.78
• IUPAC Name: tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(Cl)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cn(C)nc3C)nc(N)n2)C1.Cc1nn(C)cc1-c1cc(N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)nc(N)n1.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C19H29N7O2.C14H22ClN5O2.C14H21N7.C11H19BN2O2.C2HF3O.C2H6/c1-12-14(11-24(5)23-12)15-9-16(22-17(20)21-15)26-8-7-13(10-26)25(6)18(27)28-19(2,3)4;1-14(2,3)22-13(21)19(4)9-5-6-20(8-9)11-7-10(15)17-12(16)18-11;1-9-11(8-20(3)19-9)12-6-13(18-14(15)17-12)21-5-4-10(7-21)16-2;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12;3-2(4,5)1-6;1-2/h9,11,13H,7-8,10H2,1-6H3,(H2,20,21,22);7,9H,5-6,8H2,1-4H3,(H2,16,17,18);6,8,10,16H,4-5,7H2,1-3H3,(H2,15,17,18);7H,1-6H3;1H;1-2H3/t13-;9-;10-;;;/m111.../s1/i;;;;;1D
• InChIKey: JYMXKFCJHUYGDN-ZVFNNVLPSA-N
• XLogP: 7.74
• TPSA: 325.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 9
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.87
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde (CID 159061376) is tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(Cl)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cn(C)nc3C)nc(N)n2)C1.Cc1nn(C)cc1-c1cc(N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)nc(N)n1.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde?

The InChIKey is JYMXKFCJHUYGDN-ZVFNNVLPSA-N. The full InChI is InChI=1S/C19H29N7O2.C14H22ClN5O2.C14H21N7.C11H19BN2O2.C2HF3O.C2H6/c1-12-14(11-24(5)23-12)15-9-16(22-17(20)21-15)26-8-7-13(10-26)25(6)18(27)28-19(2,3)4;1-14(2,3)22-13(21)19(4)9-5-6-20(8-9)11-7-10(15)17-12(16)18-11;1-9-11(8-20(3)19-9)12-6-13(18-14(15)17-12)21-5-4-10(7-21)16-2;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12;3-2(4,5)1-6;1-2/h9,11,13H,7-8,10H2,1-6H3,(H2,20,21,22);7,9H,5-6,8H2,1-4H3,(H2,16,17,18);6,8,10,16H,4-5,7H2,1-3H3,(H2,15,17,18);7H,1-6H3;1H;1-2H3/t13-;9-;10-;;;/m111.../s1/i;;;;;1D.

What are the key properties of tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde?

tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde has a molecular weight of 1353.87 g/mol, XLogP of 7.74, 9 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;deuterioethane;4-(1,3-dimethylpyrazol-4-yl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159061376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).