5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C34H37Cl2N7O4 — CID 170233913

About 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170233913) has the molecular formula C34H37Cl2N7O4 and a molecular weight of 678.62 g/mol. Its IUPAC name is 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170233913
• Molecular Formula: C34H37Cl2N7O4
• Molecular Weight: 678.62 g/mol
• Exact Mass: 677.23
• IUPAC Name: 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: C=C(O)CCCNCc1ncc(-c2cccc(-c3cccc(-c4cnc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc1OC
• InChI: InChI=1S/C34H37Cl2N7O4/c1-20(44)7-6-14-37-16-28-33(46-2)42-26(18-39-28)24-10-4-8-22(31(24)35)23-9-5-11-25(32(23)36)27-19-40-29(34(43-27)47-3)17-38-15-21-12-13-30(45)41-21/h4-5,8-11,18-19,21,37-38,44H,1,6-7,12-17H2,2-3H3,(H,41,45)
• InChIKey: PYWLZTGCQPLNKX-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 143.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 170233913) is 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is C=C(O)CCCNCc1ncc(-c2cccc(-c3cccc(-c4cnc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)nc1OC.

What is the InChIKey of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is PYWLZTGCQPLNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2N7O4/c1-20(44)7-6-14-37-16-28-33(46-2)42-26(18-39-28)24-10-4-8-22(31(24)35)23-9-5-11-25(32(23)36)27-19-40-29(34(43-27)47-3)17-38-15-21-12-13-30(45)41-21/h4-5,8-11,18-19,21,37-38,44H,1,6-7,12-17H2,2-3H3,(H,41,45).

What are the key properties of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 678.62 g/mol, XLogP of 5.90, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170233913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).