(3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate

C54H64BClN12O8 — CID 167561137

About (3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate

(3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate (PubChem CID 167561137) has the molecular formula C54H64BClN12O8 and a molecular weight of 1055.45 g/mol. Its IUPAC name is (3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: (3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate
• PubChem CID: 167561137
• Molecular Formula: C54H64BClN12O8
• Molecular Weight: 1055.45 g/mol
• Exact Mass: 1054.48
• IUPAC Name: (3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate
• SMILES: COC(=O)c1cc(-c2nc(-c3c(C)cnn3C)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2c1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c2c1.Cc1cnn(C)c1-c1cc(N2CCOC[C@H]2C)nc(Cl)n1
• InChI: InChI=1S/C24H26N6O3.C16H20BNO4.C14H18ClN5O/c1-14-12-26-29(3)22(14)20-11-21(30-7-8-33-13-15(30)2)28-23(27-20)18-9-16(24(31)32-4)10-19-17(18)5-6-25-19;1-15(2)16(3,4)22-17(21-15)12-8-10(14(19)20-5)9-13-11(12)6-7-18-13;1-9-7-16-19(3)13(9)11-6-12(18-14(15)17-11)20-4-5-21-8-10(20)2/h5-6,9-12,15,25H,7-8,13H2,1-4H3;6-9,18H,1-5H3;6-7,10H,4-5,8H2,1-3H3/t15-;;10-/m1.1/s1
• InChIKey: DRCLOYDFJNCTCA-CBYVOAAISA-N
• XLogP: 7.66
• TPSA: 214.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.45
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate?

The IUPAC name of (3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate (CID 167561137) is (3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate.

What is the SMILES notation for (3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate?

The canonical SMILES for (3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate is COC(=O)c1cc(-c2nc(-c3c(C)cnn3C)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2c1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c2c1.Cc1cnn(C)c1-c1cc(N2CCOC[C@H]2C)nc(Cl)n1.

What is the InChIKey of (3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate?

The InChIKey is DRCLOYDFJNCTCA-CBYVOAAISA-N. The full InChI is InChI=1S/C24H26N6O3.C16H20BNO4.C14H18ClN5O/c1-14-12-26-29(3)22(14)20-11-21(30-7-8-33-13-15(30)2)28-23(27-20)18-9-16(24(31)32-4)10-19-17(18)5-6-25-19;1-15(2)16(3,4)22-17(21-15)12-8-10(14(19)20-5)9-13-11(12)6-7-18-13;1-9-7-16-19(3)13(9)11-6-12(18-14(15)17-11)20-4-5-21-8-10(20)2/h5-6,9-12,15,25H,7-8,13H2,1-4H3;6-9,18H,1-5H3;6-7,10H,4-5,8H2,1-3H3/t15-;;10-/m1.1/s1.

What are the key properties of (3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate?

(3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate has a molecular weight of 1055.45 g/mol, XLogP of 7.66, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[2-chloro-6-(1,4-dimethylpyrazol-5-yl)pyrimidin-4-yl]-3-methylmorpholine;methyl 4-[4-(1,4-dimethylpyrazol-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate is sourced from PubChem (CID 167561137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).