4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

C28H30ClF3N8O2 — CID 91361582

About 4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 91361582) has the molecular formula C28H30ClF3N8O2 and a molecular weight of 603.05 g/mol. Its IUPAC name is 4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 91361582
• Molecular Formula: C28H30ClF3N8O2
• Molecular Weight: 603.05 g/mol
• Exact Mass: 602.21
• IUPAC Name: 4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
• SMILES: COc1ccc(NCc2ccc(Cl)c(Nc3ncnc4cnc(NCCCN5CCOCC5)nc34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C28H30ClF3N8O2/c1-41-24-6-4-19(14-20(24)28(30,31)32)34-15-18-3-5-21(29)22(13-18)38-26-25-23(36-17-37-26)16-35-27(39-25)33-7-2-8-40-9-11-42-12-10-40/h3-6,13-14,16-17,34H,2,7-12,15H2,1H3,(H,33,35,39)(H,36,37,38)
• InChIKey: ATWQSKHQHMVNAH-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 109.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.05
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 91361582) is 4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is COc1ccc(NCc2ccc(Cl)c(Nc3ncnc4cnc(NCCCN5CCOCC5)nc34)c2)cc1C(F)(F)F.

What is the InChIKey of 4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is ATWQSKHQHMVNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N8O2/c1-41-24-6-4-19(14-20(24)28(30,31)32)34-15-18-3-5-21(29)22(13-18)38-26-25-23(36-17-37-26)16-35-27(39-25)33-7-2-8-40-9-11-42-12-10-40/h3-6,13-14,16-17,34H,2,7-12,15H2,1H3,(H,33,35,39)(H,36,37,38).

What are the key properties of 4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?

4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 603.05 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-chloro-5-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]phenyl]-6-N-(3-morpholin-4-ylpropyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 91361582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).