6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine

C22H29ClN7O3S- — CID 118272970

About 6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine

6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine (PubChem CID 118272970) has the molecular formula C22H29ClN7O3S- and a molecular weight of 507.04 g/mol. Its IUPAC name is 6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine
• PubChem CID: 118272970
• Molecular Formula: C22H29ClN7O3S-
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.17
• IUPAC Name: 6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine
• SMILES: CN1CCN(C)c2cccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4CNS(=O)[O-])n3)c2C1=O
• InChI: InChI=1S/C22H30ClN7O3S/c1-29-10-11-30(2)21(31)19-17(8-5-9-18(19)29)27-22-24-13-15(23)20(28-22)26-16-7-4-3-6-14(16)12-25-34(32)33/h5,8-9,13-14,16,25H,3-4,6-7,10-12H2,1-2H3,(H,32,33)(H2,24,26,27,28)/p-1/t14-,16-/m1/s1
• InChIKey: KPVGCNASFWXLCU-GDBMZVCRSA-M
• XLogP: 2.75
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine?

The IUPAC name of 6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine (CID 118272970) is 6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine.

What is the SMILES notation for 6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine?

The canonical SMILES for 6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine is CN1CCN(C)c2cccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4CNS(=O)[O-])n3)c2C1=O.

What is the InChIKey of 6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine?

The InChIKey is KPVGCNASFWXLCU-GDBMZVCRSA-M. The full InChI is InChI=1S/C22H30ClN7O3S/c1-29-10-11-30(2)21(31)19-17(8-5-9-18(19)29)27-22-24-13-15(23)20(28-22)26-16-7-4-3-6-14(16)12-25-34(32)33/h5,8-9,13-14,16,25H,3-4,6-7,10-12H2,1-2H3,(H,32,33)(H2,24,26,27,28)/p-1/t14-,16-/m1/s1.

What are the key properties of 6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine?

6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 507.04 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 118272970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).