9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C26H23ClN6O2 — CID 45271177

About 9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 45271177) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 45271177
• Molecular Formula: C26H23ClN6O2
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.16
• IUPAC Name: 9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
• SMILES: CC(C)(O)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccnc(Nc4ccnc(Cl)c4)c3)cc1N2
• InChI: InChI=1S/C26H23ClN6O2/c1-26(2,35)15-3-6-20-22(11-15)33-25(34)19-5-4-16(12-21(19)32-20)30-18-8-10-29-24(14-18)31-17-7-9-28-23(27)13-17/h3-14,32,35H,1-2H3,(H,33,34)(H2,28,29,30,31)
• InChIKey: VMLJITCVAJIZCF-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 111.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 45271177) is 9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The canonical SMILES for 9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is CC(C)(O)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccnc(Nc4ccnc(Cl)c4)c3)cc1N2.

What is the InChIKey of 9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The InChIKey is VMLJITCVAJIZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c1-26(2,35)15-3-6-20-22(11-15)33-25(34)19-5-4-16(12-21(19)32-20)30-18-8-10-29-24(14-18)31-17-7-9-28-23(27)13-17/h3-14,32,35H,1-2H3,(H,33,34)(H2,28,29,30,31).

What are the key properties of 9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 486.96 g/mol, XLogP of 6.15, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 45271177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).