5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C36H37ClN6O4 — CID 135183434

About 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 135183434) has the molecular formula C36H37ClN6O4 and a molecular weight of 653.18 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 135183434
• Molecular Formula: C36H37ClN6O4
• Molecular Weight: 653.18 g/mol
• Exact Mass: 652.26
• IUPAC Name: 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1ccc2oc(N3CCN(C)CC3)nc2c1
• InChI: InChI=1S/C36H37ClN6O4/c1-24-28(4-3-5-30(24)27-6-7-33-32(16-27)41-36(47-33)43-11-9-42(2)10-12-43)23-46-35-17-34(29(15-31(35)37)21-39-8-13-44)45-22-26-14-25(18-38)19-40-20-26/h3-7,14-17,19-20,39,44H,8-13,21-23H2,1-2H3
• InChIKey: HHTOFJVMIHOSBC-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.18
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 135183434) is 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1ccc2oc(N3CCN(C)CC3)nc2c1.

What is the InChIKey of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is HHTOFJVMIHOSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O4/c1-24-28(4-3-5-30(24)27-6-7-33-32(16-27)41-36(47-33)43-11-9-42(2)10-12-43)23-46-35-17-34(29(15-31(35)37)21-39-8-13-44)45-22-26-14-25(18-38)19-40-20-26/h3-7,14-17,19-20,39,44H,8-13,21-23H2,1-2H3.

What are the key properties of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 653.18 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135183434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).