N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

C23H34ClN7O3S — CID 129111163

About N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 129111163) has the molecular formula C23H34ClN7O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
• PubChem CID: 129111163
• Molecular Formula: C23H34ClN7O3S
• Molecular Weight: 524.09 g/mol
• Exact Mass: 523.21
• IUPAC Name: N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
• SMILES: CN1CCN(CCO)Cc2ccc(Nc3nccc(N(Cl)[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc21
• InChI: InChI=1S/C23H34ClN7O3S/c1-29-11-12-30(13-14-32)16-17-7-8-18(15-21(17)29)26-23-25-10-9-22(27-23)31(24)20-6-4-3-5-19(20)28-35(2,33)34/h7-10,15,19-20,28,32H,3-6,11-14,16H2,1-2H3,(H,25,26,27)/t19-,20-/m1/s1
• InChIKey: ZBAZLVGLAPMFKZ-WOJBJXKFSA-N
• XLogP: 2.28
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.09
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

The IUPAC name of N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (CID 129111163) is N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

What is the SMILES notation for N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

The canonical SMILES for N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is CN1CCN(CCO)Cc2ccc(Nc3nccc(N(Cl)[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc21.

What is the InChIKey of N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

The InChIKey is ZBAZLVGLAPMFKZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H34ClN7O3S/c1-29-11-12-30(13-14-32)16-17-7-8-18(15-21(17)29)26-23-25-10-9-22(27-23)31(24)20-6-4-3-5-19(20)28-35(2,33)34/h7-10,15,19-20,28,32H,3-6,11-14,16H2,1-2H3,(H,25,26,27)/t19-,20-/m1/s1.

What are the key properties of N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 524.09 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 129111163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).