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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride

C63H63ClN16O7S2 — CID 158276063

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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride

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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride (PubChem CID 158276063) has the molecular formula C63H63ClN16O7S2 and a molecular weight of 1255.89 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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride.

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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride
• PubChem CID: 158276063
• Molecular Formula: C63H63ClN16O7S2
• Molecular Weight: 1255.89 g/mol
• Exact Mass: 1254.42
• 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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride
• SMILES: C.Cl.Nc1ccc(C(=O)O)nc1.O=S=O.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](N)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cn3)C2)nc1-c1cn(-c2ccccc2)c2ccccc12
• InChI: InChI=1S/C31H28N8O.C25H24N6O2S.C6H6N2O2.CH4.ClH.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(29-18-9-7-8-17(26)14-18)30-24(22)21-16-31(23-13-6-5-12-20(21)23)34(32,33)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);2-6,10-13,15-18H,7-9,14,26H2,(H,28,29,30);1-3H,7H2,(H,9,10);1H4;1H;/t21-,22+;17-,18+;;;;/m00..../s1
• InChIKey: HDMDAGLKOAKYIF-RVJWFACTSA-N
• XLogP: 11.09
• TPSA: 332.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1255.89
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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

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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride (CID 158276063) 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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride.

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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride?

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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride is C.Cl.Nc1ccc(C(=O)O)nc1.O=S=O.[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](N)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)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-[[5-isocyano-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;5-aminopyridine-2-carboxylic acid;cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride?

The InChIKey is HDMDAGLKOAKYIF-RVJWFACTSA-N. The full InChI is InChI=1S/C31H28N8O.C25H24N6O2S.C6H6N2O2.CH4.ClH.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(29-18-9-7-8-17(26)14-18)30-24(22)21-16-31(23-13-6-5-12-20(21)23)34(32,33)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);2-6,10-13,15-18H,7-9,14,26H2,(H,28,29,30);1-3H,7H2,(H,9,10);1H4;1H;/t21-,22+;17-,18+;;;;/m00..../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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride?

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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride has a molecular weight of 1255.89 g/mol, XLogP of 11.09, 12 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-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-isocyanopyrimidin-2-yl]cyclohexane-1,3-diamine;methane;sulfur dioxide;hydrochloride is sourced from PubChem (CID 158276063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).