5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-aminopyridine-2-carboxylic acid;cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine;sulfur dioxide

C62H57ClN16O7S2 — CID 160868159

About 5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-aminopyridine-2-carboxylic acid;cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine;sulfur dioxide

5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-aminopyridine-2-carboxylic acid;cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine;sulfur dioxide (PubChem CID 160868159) has the molecular formula C62H57ClN16O7S2 and a molecular weight of 1237.83 g/mol. Its IUPAC name is 5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-aminopyridine-2-carboxylic acid;cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine;sulfur dioxide.

Molecular Properties

• Compound Name: 5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-aminopyridine-2-carboxylic acid;cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine;sulfur dioxide
• PubChem CID: 160868159
• Molecular Formula: C62H57ClN16O7S2
• Molecular Weight: 1237.83 g/mol
• Exact Mass: 1236.37
• IUPAC Name: 5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-aminopyridine-2-carboxylic acid;cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine;sulfur dioxide
• SMILES: Nc1ccc(C(=O)O)nc1.O=S=O.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1cn(-c2ccccc2)c2ccccc12.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NCl)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
• InChI: InChI=1S/C31H28N8O.C25H23ClN6O2S.C6H6N2O2.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;1-27-22-15-28-25(29-17-8-7-9-18(14-17)31-26)30-24(22)21-16-32(23-13-6-5-12-20(21)23)35(33,34)19-10-3-2-4-11-19;7-4-1-2-5(6(9)10)8-3-4;1-3-2/h2-6,10-15,17-19,21-22H,7-9,16,32H2,(H,36,40)(H,35,37,38);2-6,10-13,15-18,31H,7-9,14H2,(H,28,29,30);1-3H,7H2,(H,9,10);/t21-,22+;17-,18+;;/m01../s1
• InChIKey: SLKDIQOGGPXSJP-BAEVOVRSSA-N
• XLogP: 10.81
• TPSA: 318.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1237.83
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-aminopyridine-2-carboxylic acid;cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine;sulfur dioxide (CID 160868159) is 5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-aminopyridine-2-carboxylic acid;cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine;sulfur dioxide.

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

The canonical SMILES for 5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-aminopyridine-2-carboxylic acid;cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine;sulfur dioxide is Nc1ccc(C(=O)O)nc1.O=S=O.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1cn(-c2ccccc2)c2ccccc12.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NCl)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.

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

The InChIKey is SLKDIQOGGPXSJP-BAEVOVRSSA-N. The full InChI is InChI=1S/C31H28N8O.C25H23ClN6O2S.C6H6N2O2.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;1-27-22-15-28-25(29-17-8-7-9-18(14-17)31-26)30-24(22)21-16-32(23-13-6-5-12-20(21)23)35(33,34)19-10-3-2-4-11-19;7-4-1-2-5(6(9)10)8-3-4;1-3-2/h2-6,10-15,17-19,21-22H,7-9,16,32H2,(H,36,40)(H,35,37,38);2-6,10-13,15-18,31H,7-9,14H2,(H,28,29,30);1-3H,7H2,(H,9,10);/t21-,22+;17-,18+;;/m01../s1.

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

5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-aminopyridine-2-carboxylic acid;cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine;sulfur dioxide has a molecular weight of 1237.83 g/mol, XLogP of 10.81, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[(1S,3R)-3-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-aminopyridine-2-carboxylic acid;cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine;sulfur dioxide is sourced from PubChem (CID 160868159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).