1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride

C112H116BBrClN23O14 — CID 160547335

About 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride

1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride (PubChem CID 160547335) has the molecular formula C112H116BBrClN23O14 and a molecular weight of 2134.48 g/mol. Its IUPAC name is 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride
• PubChem CID: 160547335
• Molecular Formula: C112H116BBrClN23O14
• Molecular Weight: 2134.48 g/mol
• Exact Mass: 2131.80
• IUPAC Name: 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride
• SMILES: C.C.CC(=O)Nc1ccnc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CC6CC5CN6)cc43)nc2)c1.CC(=O)Nc1ccnc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)O)cc43)nc2)c1.COC(=O)c1ccc2c(c1)N(c1ncc(-c3cc(NC(C)=O)ccn3)cn1)CC21CC1.COC(=O)c1ccc2c(c1)N(c1ncc(B3OC(C)(C)C(C)(C)O3)cn1)CC21CC1.COC(=O)c1ccc2c(c1)N(c1ncc(Br)cn1)CC21CC1.Cl
• InChI: InChI=1S/C27H27N7O2.C23H21N5O3.C22H26BN3O4.C22H19N5O3.C16H14BrN3O2.2CH4.ClH/c1-16(35)32-19-4-7-28-23(10-19)18-11-30-26(31-12-18)34-15-27(5-6-27)22-3-2-17(8-24(22)34)25(36)33-14-20-9-21(33)13-29-20;1-14(29)27-17-5-8-24-19(10-17)16-11-25-22(26-12-16)28-13-23(6-7-23)18-4-3-15(9-20(18)28)21(30)31-2;1-20(2)21(3,4)30-23(29-20)15-11-24-19(25-12-15)26-13-22(8-9-22)16-7-6-14(10-17(16)26)18(27)28-5;1-13(28)26-16-4-7-23-18(9-16)15-10-24-21(25-11-15)27-12-22(5-6-22)17-3-2-14(20(29)30)8-19(17)27;1-22-14(21)10-2-3-12-13(6-10)20(9-16(12)4-5-16)15-18-7-11(17)8-19-15;;;/h2-4,7-8,10-12,20-21,29H,5-6,9,13-15H2,1H3,(H,28,32,35);3-5,8-12H,6-7,13H2,1-2H3,(H,24,27,29);6-7,10-12H,8-9,13H2,1-5H3;2-4,7-11H,5-6,12H2,1H3,(H,29,30)(H,23,26,28);2-3,6-8H,4-5,9H2,1H3;2*1H4;1H
• InChIKey: GRRUWFVDXNKLEF-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 438.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2134.48
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride?

The IUPAC name of 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride (CID 160547335) is 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride.

What is the SMILES notation for 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride?

The canonical SMILES for 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride is C.C.CC(=O)Nc1ccnc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CC6CC5CN6)cc43)nc2)c1.CC(=O)Nc1ccnc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)O)cc43)nc2)c1.COC(=O)c1ccc2c(c1)N(c1ncc(-c3cc(NC(C)=O)ccn3)cn1)CC21CC1.COC(=O)c1ccc2c(c1)N(c1ncc(B3OC(C)(C)C(C)(C)O3)cn1)CC21CC1.COC(=O)c1ccc2c(c1)N(c1ncc(Br)cn1)CC21CC1.Cl.

What is the InChIKey of 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride?

The InChIKey is GRRUWFVDXNKLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2.C23H21N5O3.C22H26BN3O4.C22H19N5O3.C16H14BrN3O2.2CH4.ClH/c1-16(35)32-19-4-7-28-23(10-19)18-11-30-26(31-12-18)34-15-27(5-6-27)22-3-2-17(8-24(22)34)25(36)33-14-20-9-21(33)13-29-20;1-14(29)27-17-5-8-24-19(10-17)16-11-25-22(26-12-16)28-13-23(6-7-23)18-4-3-15(9-20(18)28)21(30)31-2;1-20(2)21(3,4)30-23(29-20)15-11-24-19(25-12-15)26-13-22(8-9-22)16-7-6-14(10-17(16)26)18(27)28-5;1-13(28)26-16-4-7-23-18(9-16)15-10-24-21(25-11-15)27-12-22(5-6-22)17-3-2-14(20(29)30)8-19(17)27;1-22-14(21)10-2-3-12-13(6-10)20(9-16(12)4-5-16)15-18-7-11(17)8-19-15;;;/h2-4,7-8,10-12,20-21,29H,5-6,9,13-15H2,1H3,(H,28,32,35);3-5,8-12H,6-7,13H2,1-2H3,(H,24,27,29);6-7,10-12H,8-9,13H2,1-5H3;2-4,7-11H,5-6,12H2,1H3,(H,29,30)(H,23,26,28);2-3,6-8H,4-5,9H2,1H3;2*1H4;1H.

What are the key properties of 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride?

1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride has a molecular weight of 2134.48 g/mol, XLogP of 17.36, 17 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;N-[2-[2-[6-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]-4-pyridinyl]acetamide;methane;methyl 1-[5-(4-acetamido-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-(5-bromopyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;hydrochloride is sourced from PubChem (CID 160547335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).