5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C26H36ClFN4O3Si — CID 90021997

IUPAC5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCOc1cc(OC)c(Cl)c(NCc2cnc3[nH]ccc3c2NC(OCC[Si](C)(C)C)C2CCC2)c1F
InChIInChI=1S/C26H36ClFN4O3Si/c1-33-19-13-20(34-2)22(28)24(21(19)27)30-14-17-15-31-25-18(9-10-29-25)23(17)32-26(16-7-6-8-16)35-11-12-36(3,4)5/h9-10,13,15-16,26,30H,6-8,11-12,14H2,1-5H3,(H2,29,31,32)
InChIKeyRXALAQPETJLNOC-UHFFFAOYSA-N
MW535.14 g/mol
LogP6.88
Rot. Bonds12

About 5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 90021997) has the molecular formula C26H36ClFN4O3Si and a molecular weight of 535.14 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID90021997
Molecular FormulaC26H36ClFN4O3Si
Molecular Weight535.14 g/mol
Exact Mass534.22
IUPAC Name5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCOc1cc(OC)c(Cl)c(NCc2cnc3[nH]ccc3c2NC(OCC[Si](C)(C)C)C2CCC2)c1F
InChIInChI=1S/C26H36ClFN4O3Si/c1-33-19-13-20(34-2)22(28)24(21(19)27)30-14-17-15-31-25-18(9-10-29-25)23(17)32-26(16-7-6-8-16)35-11-12-36(3,4)5/h9-10,13,15-16,26,30H,6-8,11-12,14H2,1-5H3,(H2,29,31,32)
InChIKeyRXALAQPETJLNOC-UHFFFAOYSA-N
XLogP6.88
TPSA80.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.14
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 90021997) is 5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is COc1cc(OC)c(Cl)c(NCc2cnc3[nH]ccc3c2NC(OCC[Si](C)(C)C)C2CCC2)c1F.
What is the InChIKey of 5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is RXALAQPETJLNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClFN4O3Si/c1-33-19-13-20(34-2)22(28)24(21(19)27)30-14-17-15-31-25-18(9-10-29-25)23(17)32-26(16-7-6-8-16)35-11-12-36(3,4)5/h9-10,13,15-16,26,30H,6-8,11-12,14H2,1-5H3,(H2,29,31,32).
What are the key properties of 5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 535.14 g/mol, XLogP of 6.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluoro-3,5-dimethoxyanilino)methyl]-N-[cyclobutyl(2-trimethylsilylethoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 90021997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).