4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine

C30H39ClFN7O3Si — CID 58407987

About 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine

4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 58407987) has the molecular formula C30H39ClFN7O3Si and a molecular weight of 628.23 g/mol. Its IUPAC name is 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 58407987
• Molecular Formula: C30H39ClFN7O3Si
• Molecular Weight: 628.23 g/mol
• Exact Mass: 627.26
• IUPAC Name: 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cc(N)cc(F)c2)c2c(Cl)cn(COCC[Si](C)(C)C)c2n1
• InChI: InChI=1S/C30H39ClFN7O3Si/c1-37-8-10-38(11-9-37)22-6-7-25(26(17-22)40-2)34-30-35-28-27(24(31)18-39(28)19-41-12-13-43(3,4)5)29(36-30)42-23-15-20(32)14-21(33)16-23/h6-7,14-18H,8-13,19,33H2,1-5H3,(H,34,35,36)
• InChIKey: AGQBBNGDUZHJOE-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.23
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 58407987) is 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cc(N)cc(F)c2)c2c(Cl)cn(COCC[Si](C)(C)C)c2n1.

What is the InChIKey of 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is AGQBBNGDUZHJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClFN7O3Si/c1-37-8-10-38(11-9-37)22-6-7-25(26(17-22)40-2)34-30-35-28-27(24(31)18-39(28)19-41-12-13-43(3,4)5)29(36-30)42-23-15-20(32)14-21(33)16-23/h6-7,14-18H,8-13,19,33H2,1-5H3,(H,34,35,36).

What are the key properties of 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?

4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 628.23 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 58407987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).