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

C30H37ClFN7O5Si — CID 58407955

IUPAC5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cc(F)cc([N+](=O)[O-])c2)c2c(Cl)cn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C30H37ClFN7O5Si/c1-36-8-10-37(11-9-36)21-6-7-25(26(17-21)42-2)33-30-34-28-27(24(31)18-38(28)19-43-12-13-45(3,4)5)29(35-30)44-23-15-20(32)14-22(16-23)39(40)41/h6-7,14-18H,8-13,19H2,1-5H3,(H,33,34,35)
InChIKeyPOMCVBIGBLNRIC-UHFFFAOYSA-N
MW658.21 g/mol
LogP6.74
Rot. Bonds12

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

5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 58407955) has the molecular formula C30H37ClFN7O5Si and a molecular weight of 658.21 g/mol. Its IUPAC name is 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID58407955
Molecular FormulaC30H37ClFN7O5Si
Molecular Weight658.21 g/mol
Exact Mass657.23
IUPAC Name5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cc(F)cc([N+](=O)[O-])c2)c2c(Cl)cn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C30H37ClFN7O5Si/c1-36-8-10-37(11-9-36)21-6-7-25(26(17-21)42-2)33-30-34-28-27(24(31)18-38(28)19-43-12-13-45(3,4)5)29(35-30)44-23-15-20(32)14-22(16-23)39(40)41/h6-7,14-18H,8-13,19H2,1-5H3,(H,33,34,35)
InChIKeyPOMCVBIGBLNRIC-UHFFFAOYSA-N
XLogP6.74
TPSA120.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.21
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 58407955) is 5-chloro-4-(3-fluoro-5-nitrophenoxy)-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 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(3-fluoro-5-nitrophenoxy)-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(F)cc([N+](=O)[O-])c2)c2c(Cl)cn(COCC[Si](C)(C)C)c2n1.
What is the InChIKey of 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is POMCVBIGBLNRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN7O5Si/c1-36-8-10-37(11-9-36)21-6-7-25(26(17-21)42-2)33-30-34-28-27(24(31)18-38(28)19-43-12-13-45(3,4)5)29(35-30)44-23-15-20(32)14-22(16-23)39(40)41/h6-7,14-18H,8-13,19H2,1-5H3,(H,33,34,35).
What are the key properties of 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 658.21 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 58407955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).