5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide

C56H52N16O4S — CID 159397964

About 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide

5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide (PubChem CID 159397964) has the molecular formula C56H52N16O4S and a molecular weight of 1045.21 g/mol. Its IUPAC name is 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide.

Molecular Properties

• Compound Name: 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide
• PubChem CID: 159397964
• Molecular Formula: C56H52N16O4S
• Molecular Weight: 1045.21 g/mol
• Exact Mass: 1044.41
• IUPAC Name: 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide
• SMILES: O=S=O.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1c[nH]c2ccccc12.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1cn(-c2ccccc2)c2ccccc12
• InChI: InChI=1S/C31H28N8O.C25H24N8O.O2S/c1-33-27-18-35-31(37-22-9-7-8-21(16-22)36-30(40)26-15-14-20(32)17-34-26)38-29(27)25-19-39(23-10-3-2-4-11-23)28-13-6-5-12-24(25)28;1-27-22-14-30-25(33-23(22)19-13-29-20-8-3-2-7-18(19)20)32-17-6-4-5-16(11-17)31-24(34)21-10-9-15(26)12-28-21;1-3-2/h2-6,10-15,17-19,21-22H,7-9,16,32H2,(H,36,40)(H,35,37,38);2-3,7-10,12-14,16-17,29H,4-6,11,26H2,(H,31,34)(H,30,32,33);/t21-,22+;16-,17+;/m00./s1
• InChIKey: LMYYKMIZBUGJTJ-MDQZZQHNSA-N
• XLogP: 9.40
• TPSA: 275.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1045.21
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide?

The IUPAC name of 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide (CID 159397964) is 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide.

What is the SMILES notation for 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide?

The canonical SMILES for 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide is O=S=O.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1c[nH]c2ccccc12.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1cn(-c2ccccc2)c2ccccc12.

What is the InChIKey of 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide?

The InChIKey is LMYYKMIZBUGJTJ-MDQZZQHNSA-N. The full InChI is InChI=1S/C31H28N8O.C25H24N8O.O2S/c1-33-27-18-35-31(37-22-9-7-8-21(16-22)36-30(40)26-15-14-20(32)17-34-26)38-29(27)25-19-39(23-10-3-2-4-11-23)28-13-6-5-12-24(25)28;1-27-22-14-30-25(33-23(22)19-13-29-20-8-3-2-7-18(19)20)32-17-6-4-5-16(11-17)31-24(34)21-10-9-15(26)12-28-21;1-3-2/h2-6,10-15,17-19,21-22H,7-9,16,32H2,(H,36,40)(H,35,37,38);2-3,7-10,12-14,16-17,29H,4-6,11,26H2,(H,31,34)(H,30,32,33);/t21-,22+;16-,17+;/m00./s1.

What are the key properties of 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide?

5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide has a molecular weight of 1045.21 g/mol, XLogP of 9.40, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;sulfur dioxide is sourced from PubChem (CID 159397964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).