[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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

C53H60Cl3N17O10 — CID 167560870

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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 167560870) has the molecular formula C53H60Cl3N17O10 and a molecular weight of 1201.53 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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: 167560870
• Molecular Formula: C53H60Cl3N17O10
• Molecular Weight: 1201.53 g/mol
• Exact Mass: 1199.38
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)OC(C)(C)C)cn2)cnn1C)c1cccnc1Cl.Cl.Cn1ncc(-c2ncc(NC(=O)OC(C)(C)C)cn2)c1C(=O)O
• InChI: InChI=1S/C22H25ClN6O4.C17H17ClN6O2.C14H17N5O4.ClH/c1-13(15-7-6-8-24-19(15)23)32-18(30)9-17-16(12-27-29(17)5)20-25-10-14(11-26-20)28-21(31)33-22(2,3)4;1-10(12-4-3-5-20-16(12)18)26-15(25)6-14-13(9-23-24(14)2)17-21-7-11(19)8-22-17;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;/h6-8,10-13H,9H2,1-5H3,(H,28,31);3-5,7-10H,6,19H2,1-2H3;5-7H,1-4H3,(H,18,22)(H,20,21);1H/t13-;10-;;/m11../s1
• InChIKey: VLAVLWMNGGWPTC-IKZRDALYSA-N
• XLogP: 8.82
• TPSA: 349.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.53
LogP ≤ 5	8.82
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-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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 167560870) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)OC(C)(C)C)cn2)cnn1C)c1cccnc1Cl.Cl.Cn1ncc(-c2ncc(NC(=O)OC(C)(C)C)cn2)c1C(=O)O.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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 VLAVLWMNGGWPTC-IKZRDALYSA-N. The full InChI is InChI=1S/C22H25ClN6O4.C17H17ClN6O2.C14H17N5O4.ClH/c1-13(15-7-6-8-24-19(15)23)32-18(30)9-17-16(12-27-29(17)5)20-25-10-14(11-26-20)28-21(31)33-22(2,3)4;1-10(12-4-3-5-20-16(12)18)26-15(25)6-14-13(9-23-24(14)2)17-21-7-11(19)8-22-17;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;/h6-8,10-13H,9H2,1-5H3,(H,28,31);3-5,7-10H,6,19H2,1-2H3;5-7H,1-4H3,(H,18,22)(H,20,21);1H/t13-;10-;;/m11../s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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 1201.53 g/mol, XLogP of 8.82, 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-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-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 167560870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).