1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone

C33H38Cl2N8O3 — CID 156575469

About 1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 156575469) has the molecular formula C33H38Cl2N8O3 and a molecular weight of 665.63 g/mol. Its IUPAC name is 1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 156575469
• Molecular Formula: C33H38Cl2N8O3
• Molecular Weight: 665.63 g/mol
• Exact Mass: 664.24
• IUPAC Name: 1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone
• SMILES: COc1nc(-c2cccc(-c3cccc(NC(O)c4nc5c(n4C)CCN(C)C5)c3Cl)c2Cl)cnc1CN1CCN(C(C)=O)CC1
• InChI: InChI=1S/C33H38Cl2N8O3/c1-20(44)43-15-13-42(14-16-43)19-27-33(46-4)39-25(17-36-27)23-9-5-7-21(29(23)34)22-8-6-10-24(30(22)35)38-32(45)31-37-26-18-40(2)12-11-28(26)41(31)3/h5-10,17,32,38,45H,11-16,18-19H2,1-4H3
• InChIKey: NRJFBOPYRUKUNO-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 111.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.63
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone (CID 156575469) is 1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone is COc1nc(-c2cccc(-c3cccc(NC(O)c4nc5c(n4C)CCN(C)C5)c3Cl)c2Cl)cnc1CN1CCN(C(C)=O)CC1.

What is the InChIKey of 1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is NRJFBOPYRUKUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N8O3/c1-20(44)43-15-13-42(14-16-43)19-27-33(46-4)39-25(17-36-27)23-9-5-7-21(29(23)34)22-8-6-10-24(30(22)35)38-32(45)31-37-26-18-40(2)12-11-28(26)41(31)3/h5-10,17,32,38,45H,11-16,18-19H2,1-4H3.

What are the key properties of 1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone?

1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 665.63 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[2-chloro-3-[2-chloro-3-[[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-hydroxymethyl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 156575469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).