tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C49H65Cl2N12O9S+ — CID 167601931

About tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 167601931) has the molecular formula C49H65Cl2N12O9S+ and a molecular weight of 1070.11 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 167601931
• Molecular Formula: C49H65Cl2N12O9S+
• Molecular Weight: 1070.11 g/mol
• Exact Mass: 1068.42
• IUPAC Name: tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: COC(=O)Cl.COC(=O)n1cc(-c2nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc2C)c2ccc(Cl)nc21.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2c1ccc[n+]2O.[2H]CS
• InChI: InChI=1S/C24H29ClN6O4.C22H28N6O3.C2H3ClO2.CH4S/c1-14-11-26-21(27-15-7-6-10-30(12-15)22(32)35-24(2,3)4)29-19(14)17-13-31(23(33)34-5)20-16(17)8-9-18(25)28-20;1-14-11-24-20(25-15-7-5-9-27(13-15)21(29)31-22(2,3)4)26-18(14)17-12-23-19-16(17)8-6-10-28(19)30;1-5-2(3)4;1-2/h8-9,11,13,15H,6-7,10,12H2,1-5H3,(H,26,27,29);6,8,10-12,15,30H,5,7,9,13H2,1-4H3,(H,24,25,26);1H3;2H,1H3/p+1/t2*15-;;/m00../s1/i;;;1D
• InChIKey: JVYNHDOUYWDFMM-XBWZYREZSA-O
• XLogP: 9.69
• TPSA: 245.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.11
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 167601931) is tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is COC(=O)Cl.COC(=O)n1cc(-c2nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc2C)c2ccc(Cl)nc21.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2c1ccc[n+]2O.[2H]CS.

What is the InChIKey of tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is JVYNHDOUYWDFMM-XBWZYREZSA-O. The full InChI is InChI=1S/C24H29ClN6O4.C22H28N6O3.C2H3ClO2.CH4S/c1-14-11-26-21(27-15-7-6-10-30(12-15)22(32)35-24(2,3)4)29-19(14)17-13-31(23(33)34-5)20-16(17)8-9-18(25)28-20;1-14-11-24-20(25-15-7-5-9-27(13-15)21(29)31-22(2,3)4)26-18(14)17-12-23-19-16(17)8-6-10-28(19)30;1-5-2(3)4;1-2/h8-9,11,13,15H,6-7,10,12H2,1-5H3,(H,26,27,29);6,8,10-12,15,30H,5,7,9,13H2,1-4H3,(H,24,25,26);1H3;2H,1H3/p+1/t2*15-;;/m00../s1/i;;;1D.

What are the key properties of tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 1070.11 g/mol, XLogP of 9.69, 6 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 167601931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).