8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine

C25H37ClN7O3S- — CID 118272812

About 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine

8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 118272812) has the molecular formula C25H37ClN7O3S- and a molecular weight of 551.14 g/mol. Its IUPAC name is 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 118272812
• Molecular Formula: C25H37ClN7O3S-
• Molecular Weight: 551.14 g/mol
• Exact Mass: 550.24
• IUPAC Name: 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: CCN1CCN(CC)c2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4CNS(=O)[O-])n3)c(OC)cc2C1
• InChI: InChI=1S/C25H38ClN7O3S/c1-4-32-10-11-33(5-2)22-13-21(23(36-3)12-18(22)16-32)30-25-27-15-19(26)24(31-25)29-20-9-7-6-8-17(20)14-28-37(34)35/h12-13,15,17,20,28H,4-11,14,16H2,1-3H3,(H,34,35)(H2,27,29,30,31)/p-1/t17-,20-/m1/s1
• InChIKey: PSZFYXRFCJVGKE-YLJYHZDGSA-M
• XLogP: 3.90
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.14
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine (CID 118272812) is 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine is CCN1CCN(CC)c2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4CNS(=O)[O-])n3)c(OC)cc2C1.

What is the InChIKey of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is PSZFYXRFCJVGKE-YLJYHZDGSA-M. The full InChI is InChI=1S/C25H38ClN7O3S/c1-4-32-10-11-33(5-2)22-13-21(23(36-3)12-18(22)16-32)30-25-27-15-19(26)24(31-25)29-20-9-7-6-8-17(20)14-28-37(34)35/h12-13,15,17,20,28H,4-11,14,16H2,1-3H3,(H,34,35)(H2,27,29,30,31)/p-1/t17-,20-/m1/s1.

What are the key properties of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine?

8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 551.14 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1,4-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 118272812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).