(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one

C28H32ClN7O4 — CID 15954200

About (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one (PubChem CID 15954200) has the molecular formula C28H32ClN7O4 and a molecular weight of 566.06 g/mol. Its IUPAC name is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one
• PubChem CID: 15954200
• Molecular Formula: C28H32ClN7O4
• Molecular Weight: 566.06 g/mol
• Exact Mass: 565.22
• IUPAC Name: (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one
• SMILES: COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(C)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC
• InChI: InChI=1S/C28H32ClN7O4/c1-34-7-9-35(10-8-34)16-36-21-6-5-19(29)14-20(21)24(27(36)37)32-28-31-15-18(26(30)33-28)11-17-12-22(38-2)25(40-4)23(13-17)39-3/h5-6,12-15H,7-11,16H2,1-4H3,(H2,30,31,33)/b32-24-
• InChIKey: LKFDGIBYNQGNON-TZHWMEPESA-N
• XLogP: 3.00
• TPSA: 118.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.06
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one?

The IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one (CID 15954200) is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one.

What is the SMILES notation for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one?

The canonical SMILES for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one is COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(C)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC.

What is the InChIKey of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one?

The InChIKey is LKFDGIBYNQGNON-TZHWMEPESA-N. The full InChI is InChI=1S/C28H32ClN7O4/c1-34-7-9-35(10-8-34)16-36-21-6-5-19(29)14-20(21)24(27(36)37)32-28-31-15-18(26(30)33-28)11-17-12-22(38-2)25(40-4)23(13-17)39-3/h5-6,12-15H,7-11,16H2,1-4H3,(H2,30,31,33)/b32-24-.

What are the key properties of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one?

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one has a molecular weight of 566.06 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one is sourced from PubChem (CID 15954200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).