tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate

C37H44N8O5 — CID 155709943

About tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate (PubChem CID 155709943) has the molecular formula C37H44N8O5 and a molecular weight of 680.81 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate
• PubChem CID: 155709943
• Molecular Formula: C37H44N8O5
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.34
• IUPAC Name: tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate
• SMILES: COc1cc(OC)cc(N2Cc3cnc(Nc4ccc(N5CCN(CC(=O)OC(C)(C)C)CC5)cc4)nc3N(Cc3ccc(N)cc3)C2=O)c1
• InChI: InChI=1S/C37H44N8O5/c1-37(2,3)50-33(46)24-42-14-16-43(17-15-42)29-12-10-28(11-13-29)40-35-39-21-26-23-44(30-18-31(48-4)20-32(19-30)49-5)36(47)45(34(26)41-35)22-25-6-8-27(38)9-7-25/h6-13,18-21H,14-17,22-24,38H2,1-5H3,(H,39,40,41)
• InChIKey: ZNGXHWQTWXYMKE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 138.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate (CID 155709943) is tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate is COc1cc(OC)cc(N2Cc3cnc(Nc4ccc(N5CCN(CC(=O)OC(C)(C)C)CC5)cc4)nc3N(Cc3ccc(N)cc3)C2=O)c1.

What is the InChIKey of tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate?

The InChIKey is ZNGXHWQTWXYMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O5/c1-37(2,3)50-33(46)24-42-14-16-43(17-15-42)29-12-10-28(11-13-29)40-35-39-21-26-23-44(30-18-31(48-4)20-32(19-30)49-5)36(47)45(34(26)41-35)22-25-6-8-27(38)9-7-25/h6-13,18-21H,14-17,22-24,38H2,1-5H3,(H,39,40,41).

What are the key properties of tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate?

tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate has a molecular weight of 680.81 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 155709943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).