tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride

C66H106BCl2N21O8 — CID 159614487

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-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride

tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride (PubChem CID 159614487) has the molecular formula C66H106BCl2N21O8 and a molecular weight of 1403.43 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-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride.

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-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride
• PubChem CID: 159614487
• Molecular Formula: C66H106BCl2N21O8
• Molecular Weight: 1403.43 g/mol
• Exact Mass: 1401.80
• 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-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride
• SMILES: C.CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(Cl)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cc(C)[nH]n3)nc(N)n2)C1.Cc1cc(-c2cc(N3CC[C@@H](N(C)C(=O)OC(C)(C)C)C3)nc(N)n2)n(C2CCCCO2)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)n(C2CCCCO2)n1.Cl
• InChI: InChI=1S/C23H35N7O3.C15H25BN2O3.C14H22ClN5O2.C13H19N7.CH4.ClH/c1-15-12-18(30(27-15)20-8-6-7-11-32-20)17-13-19(26-21(24)25-17)29-10-9-16(14-29)28(5)22(31)33-23(2,3)4;1-11-10-12(16-20-14(2,3)15(4,5)21-16)18(17-11)13-8-6-7-9-19-13;1-14(2,3)22-13(21)19(4)9-5-6-20(8-9)11-7-10(15)17-12(16)18-11;1-8-5-11(19-18-8)10-6-12(17-13(14)16-10)20-4-3-9(7-20)15-2;;/h12-13,16,20H,6-11,14H2,1-5H3,(H2,24,25,26);10,13H,6-9H2,1-5H3;7,9H,5-6,8H2,1-4H3,(H2,16,17,18);5-6,9,15H,3-4,7H2,1-2H3,(H,18,19)(H2,14,16,17);1H4;1H/t16-,20?;;2*9-;;/m1.11../s1
• InChIKey: ZCBICGGJXONGBD-IXHQISOYSA-N
• XLogP: 9.34
• TPSA: 337.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.43
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

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-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride (CID 159614487) 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-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride.

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-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

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-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride is C.CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(Cl)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cc(C)[nH]n3)nc(N)n2)C1.Cc1cc(-c2cc(N3CC[C@@H](N(C)C(=O)OC(C)(C)C)C3)nc(N)n2)n(C2CCCCO2)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)n(C2CCCCO2)n1.Cl.

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-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

The InChIKey is ZCBICGGJXONGBD-IXHQISOYSA-N. The full InChI is InChI=1S/C23H35N7O3.C15H25BN2O3.C14H22ClN5O2.C13H19N7.CH4.ClH/c1-15-12-18(30(27-15)20-8-6-7-11-32-20)17-13-19(26-21(24)25-17)29-10-9-16(14-29)28(5)22(31)33-23(2,3)4;1-11-10-12(16-20-14(2,3)15(4,5)21-16)18(17-11)13-8-6-7-9-19-13;1-14(2,3)22-13(21)19(4)9-5-6-20(8-9)11-7-10(15)17-12(16)18-11;1-8-5-11(19-18-8)10-6-12(17-13(14)16-10)20-4-3-9(7-20)15-2;;/h12-13,16,20H,6-11,14H2,1-5H3,(H2,24,25,26);10,13H,6-9H2,1-5H3;7,9H,5-6,8H2,1-4H3,(H2,16,17,18);5-6,9,15H,3-4,7H2,1-2H3,(H,18,19)(H2,14,16,17);1H4;1H/t16-,20?;;2*9-;;/m1.11../s1.

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-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

tert-butyl N-[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-amino-6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride has a molecular weight of 1403.43 g/mol, XLogP of 9.34, 11 rotatable bonds, 5 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-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;methane;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride is sourced from PubChem (CID 159614487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).