[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride

C53H58Cl3F2N17O10 — CID 167578963

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride (PubChem CID 167578963) has the molecular formula C53H58Cl3F2N17O10 and a molecular weight of 1237.51 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride
• PubChem CID: 167578963
• Molecular Formula: C53H58Cl3F2N17O10
• Molecular Weight: 1237.51 g/mol
• Exact Mass: 1235.36
• IUPAC Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ncc(N)cn2)cnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)OC(C)(C)C)cn2)cnn1C)c1cc(F)cnc1Cl.Cl.Cn1ncc(-c2ncc(NC(=O)OC(C)(C)C)cn2)c1C(=O)O
• InChI: InChI=1S/C22H24ClFN6O4.C17H16ClFN6O2.C14H17N5O4.ClH/c1-12(15-6-13(24)8-25-19(15)23)33-18(31)7-17-16(11-28-30(17)5)20-26-9-14(10-27-20)29-21(32)34-22(2,3)4;1-9(12-3-10(19)5-21-16(12)18)27-15(26)4-14-13(8-24-25(14)2)17-22-6-11(20)7-23-17;1-14(2,3)23-13(22)18-8-5-15-11(16-6-8)9-7-17-19(4)10(9)12(20)21;/h6,8-12H,7H2,1-5H3,(H,29,32);3,5-9H,4,20H2,1-2H3;5-7H,1-4H3,(H,18,22)(H,20,21);1H/t12-;9-;;/m11../s1
• InChIKey: DAPLWJOHOUMOHU-AXOVFMLESA-N
• XLogP: 9.10
• TPSA: 349.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.51
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride?

The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride (CID 167578963) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride.

What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride?

The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride is C[C@@H](OC(=O)Cc1c(-c2ncc(N)cn2)cnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)OC(C)(C)C)cn2)cnn1C)c1cc(F)cnc1Cl.Cl.Cn1ncc(-c2ncc(NC(=O)OC(C)(C)C)cn2)c1C(=O)O.

What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride?

The InChIKey is DAPLWJOHOUMOHU-AXOVFMLESA-N. The full InChI is InChI=1S/C22H24ClFN6O4.C17H16ClFN6O2.C14H17N5O4.ClH/c1-12(15-6-13(24)8-25-19(15)23)33-18(31)7-17-16(11-28-30(17)5)20-26-9-14(10-27-20)29-21(32)34-22(2,3)4;1-9(12-3-10(19)5-21-16(12)18)27-15(26)4-14-13(8-24-25(14)2)17-22-6-11(20)7-23-17;1-14(2,3)23-13(22)18-8-5-15-11(16-6-8)9-7-17-19(4)10(9)12(20)21;/h6,8-12H,7H2,1-5H3,(H,29,32);3,5-9H,4,20H2,1-2H3;5-7H,1-4H3,(H,18,22)(H,20,21);1H/t12-;9-;;/m11../s1.

What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride?

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride has a molecular weight of 1237.51 g/mol, XLogP of 9.10, 14 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 167578963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).