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

C32H33ClN8O4 — CID 73205454

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

3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-2-one (PubChem CID 73205454) has the molecular formula C32H33ClN8O4 and a molecular weight of 629.12 g/mol. Its IUPAC name is 3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-2-one.

Molecular Properties

• Compound Name: 3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-2-one
• PubChem CID: 73205454
• Molecular Formula: C32H33ClN8O4
• Molecular Weight: 629.12 g/mol
• Exact Mass: 628.23
• IUPAC Name: 3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-2-one
• SMILES: COc1cc(Cc2cnc(N=C3C(=O)N(CN4CCN(c5ccccn5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC
• InChI: InChI=1S/C32H33ClN8O4/c1-43-25-15-20(16-26(44-2)29(25)45-3)14-21-18-36-32(38-30(21)34)37-28-23-17-22(33)7-8-24(23)41(31(28)42)19-39-10-12-40(13-11-39)27-6-4-5-9-35-27/h4-9,15-18H,10-14,19H2,1-3H3,(H2,34,36,38)
• InChIKey: HWVJFKSXLQBREC-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 131.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.12
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-2-one (CID 73205454) is 3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-2-one.

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

The canonical SMILES for 3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-2-one is COc1cc(Cc2cnc(N=C3C(=O)N(CN4CCN(c5ccccn5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC.

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

The InChIKey is HWVJFKSXLQBREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O4/c1-43-25-15-20(16-26(44-2)29(25)45-3)14-21-18-36-32(38-30(21)34)37-28-23-17-22(33)7-8-24(23)41(31(28)42)19-39-10-12-40(13-11-39)27-6-4-5-9-35-27/h4-9,15-18H,10-14,19H2,1-3H3,(H2,34,36,38).

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

3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-2-one has a molecular weight of 629.12 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-2-one is sourced from PubChem (CID 73205454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).