tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate

C89H115ClF4N28O13 — CID 158200603

About tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate

tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate (PubChem CID 158200603) has the molecular formula C89H115ClF4N28O13 and a molecular weight of 1896.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate
• PubChem CID: 158200603
• Molecular Formula: C89H115ClF4N28O13
• Molecular Weight: 1896.53 g/mol
• Exact Mass: 1894.88
• IUPAC Name: tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](CN)C1.CC(C)(C)OC(=O)N1CCC[C@H](CNc2nc(-c3cnc4ccc(F)cn34)ncc2N)C1.CC(C)(C)OC(=O)N1CCC[C@H](CNc2nc(-c3cnc4ccc(F)cn34)ncc2[NH2+][O-])C1.CC(C)(C)OC(=O)N1CCC[C@H](Cn2c(=O)[nH]c3cnc(-c4cnc5ccc(F)cn45)nc32)C1.O.O.[O-][NH2+]c1cnc(-c2cnc3ccc(F)cn23)nc1Cl
• InChI: InChI=1S/C23H26FN7O3.C22H28FN7O3.C22H28FN7O2.C11H7ClFN5O.C11H22N2O2.2H2O/c1-23(2,3)34-22(33)29-8-4-5-14(11-29)12-31-20-16(27-21(31)32)9-26-19(28-20)17-10-25-18-7-6-15(24)13-30(17)18;1-22(2,3)33-21(31)29-8-4-5-14(12-29)9-25-19-16(28-32)10-26-20(27-19)17-11-24-18-7-6-15(23)13-30(17)18;1-22(2,3)32-21(31)29-8-4-5-14(12-29)9-26-19-16(24)10-27-20(28-19)17-11-25-18-7-6-15(23)13-30(17)18;12-10-7(17-19)3-15-11(16-10)8-4-14-9-2-1-6(13)5-18(8)9;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;;/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,27,32);6-7,10-11,13-14H,4-5,8-9,12,28H2,1-3H3,(H,25,26,27);6-7,10-11,13-14H,4-5,8-9,12,24H2,1-3H3,(H,26,27,28);1-5H,17H2;9H,4-8,12H2,1-3H3;2*1H2/t3*14-;;9-;;/m011.1../s1
• InChIKey: WIWBUAWRLQWFSI-HOCQHRDCSA-N
• XLogP: 10.69
• TPSA: 546.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1896.53
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate?

The IUPAC name of tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate (CID 158200603) is tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate.

What is the SMILES notation for tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate?

The canonical SMILES for tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate is CC(C)(C)OC(=O)N1CCC[C@H](CN)C1.CC(C)(C)OC(=O)N1CCC[C@H](CNc2nc(-c3cnc4ccc(F)cn34)ncc2N)C1.CC(C)(C)OC(=O)N1CCC[C@H](CNc2nc(-c3cnc4ccc(F)cn34)ncc2[NH2+][O-])C1.CC(C)(C)OC(=O)N1CCC[C@H](Cn2c(=O)[nH]c3cnc(-c4cnc5ccc(F)cn45)nc32)C1.O.O.[O-][NH2+]c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.

What is the InChIKey of tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate?

The InChIKey is WIWBUAWRLQWFSI-HOCQHRDCSA-N. The full InChI is InChI=1S/C23H26FN7O3.C22H28FN7O3.C22H28FN7O2.C11H7ClFN5O.C11H22N2O2.2H2O/c1-23(2,3)34-22(33)29-8-4-5-14(11-29)12-31-20-16(27-21(31)32)9-26-19(28-20)17-10-25-18-7-6-15(24)13-30(17)18;1-22(2,3)33-21(31)29-8-4-5-14(12-29)9-25-19-16(28-32)10-26-20(27-19)17-11-24-18-7-6-15(23)13-30(17)18;1-22(2,3)32-21(31)29-8-4-5-14(12-29)9-26-19-16(24)10-27-20(28-19)17-11-25-18-7-6-15(23)13-30(17)18;12-10-7(17-19)3-15-11(16-10)8-4-14-9-2-1-6(13)5-18(8)9;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;;/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,27,32);6-7,10-11,13-14H,4-5,8-9,12,28H2,1-3H3,(H,25,26,27);6-7,10-11,13-14H,4-5,8-9,12,24H2,1-3H3,(H,26,27,28);1-5H,17H2;9H,4-8,12H2,1-3H3;2*1H2/t3*14-;;9-;;/m011.1../s1.

What are the key properties of tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate?

tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate has a molecular weight of 1896.53 g/mol, XLogP of 10.69, 15 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate is sourced from PubChem (CID 158200603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).