carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten

C79H98F3N20O11S2W- — CID 158370750

About carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten

carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten (PubChem CID 158370750) has the molecular formula C79H98F3N20O11S2W- and a molecular weight of 1808.75 g/mol. Its IUPAC name is carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten.

Molecular Properties

• Compound Name: carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten
• PubChem CID: 158370750
• Molecular Formula: C79H98F3N20O11S2W-
• Molecular Weight: 1808.75 g/mol
• Exact Mass: 1807.66
• IUPAC Name: carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten
• SMILES: CCOC(=O)C1CCCN(N(c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C2CC2)C1.CCOC(=O)C1CCCN(Nc2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.O=C(CCC(F)(F)F)C1CCCN(N(c2ncnc3[nH]ccc23)C2CC2)C1.O=C(O)C1CCCN(N(c2ncnc3[nH]ccc23)C2CC2)C1.[CH3-].[W]
• InChI: InChI=1S/C24H29N5O4S.C21H25N5O4S.C18H22F3N5O.C15H19N5O2.CH3.W/c1-3-33-24(30)18-5-4-13-27(15-18)29(19-8-9-19)23-21-12-14-28(22(21)25-16-26-23)34(31,32)20-10-6-17(2)7-11-20;1-3-30-21(27)16-5-4-11-25(13-16)24-19-18-10-12-26(20(18)23-14-22-19)31(28,29)17-8-6-15(2)7-9-17;19-18(20,21)7-5-15(27)12-2-1-9-25(10-12)26(13-3-4-13)17-14-6-8-22-16(14)23-11-24-17;21-15(22)10-2-1-7-19(8-10)20(11-3-4-11)14-12-5-6-16-13(12)17-9-18-14;;/h6-7,10-12,14,16,18-19H,3-5,8-9,13,15H2,1-2H3;6-10,12,14,16H,3-5,11,13H2,1-2H3,(H,22,23,24);6,8,11-13H,1-5,7,9-10H2,(H,22,23,24);5-6,9-11H,1-4,7-8H2,(H,21,22)(H,16,17,18);1H3;/q;;;;-1
• InChIKey: AEFFJWOMLZIDLL-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 354.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.75
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten?

The IUPAC name of carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten (CID 158370750) is carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten.

What is the SMILES notation for carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten?

The canonical SMILES for carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten is CCOC(=O)C1CCCN(N(c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C2CC2)C1.CCOC(=O)C1CCCN(Nc2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.O=C(CCC(F)(F)F)C1CCCN(N(c2ncnc3[nH]ccc23)C2CC2)C1.O=C(O)C1CCCN(N(c2ncnc3[nH]ccc23)C2CC2)C1.[CH3-].[W].

What is the InChIKey of carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten?

The InChIKey is AEFFJWOMLZIDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S.C21H25N5O4S.C18H22F3N5O.C15H19N5O2.CH3.W/c1-3-33-24(30)18-5-4-13-27(15-18)29(19-8-9-19)23-21-12-14-28(22(21)25-16-26-23)34(31,32)20-10-6-17(2)7-11-20;1-3-30-21(27)16-5-4-11-25(13-16)24-19-18-10-12-26(20(18)23-14-22-19)31(28,29)17-8-6-15(2)7-9-17;19-18(20,21)7-5-15(27)12-2-1-9-25(10-12)26(13-3-4-13)17-14-6-8-22-16(14)23-11-24-17;21-15(22)10-2-1-7-19(8-10)20(11-3-4-11)14-12-5-6-16-13(12)17-9-18-14;;/h6-7,10-12,14,16,18-19H,3-5,8-9,13,15H2,1-2H3;6-10,12,14,16H,3-5,11,13H2,1-2H3,(H,22,23,24);6,8,11-13H,1-5,7,9-10H2,(H,22,23,24);5-6,9-11H,1-4,7-8H2,(H,21,22)(H,16,17,18);1H3;/q;;;;-1;.

What are the key properties of carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten?

carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten has a molecular weight of 1808.75 g/mol, XLogP of 11.27, 23 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;1-[1-[cyclopropyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4,4,4-trifluorobutan-1-one;ethyl 1-[cyclopropyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;tungsten is sourced from PubChem (CID 158370750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).