methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate

C28H25N5O2 — CID 68932169

IUPACmethyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate
SMILESCOC(=O)CNCc1cccc(-c2cncc(-c3cc(-c4cccc(C)n4)nc4[nH]ccc34)c2)c1
InChIInChI=1S/C28H25N5O2/c1-18-5-3-8-25(32-18)26-13-24(23-9-10-31-28(23)33-26)22-12-21(15-30-16-22)20-7-4-6-19(11-20)14-29-17-27(34)35-2/h3-13,15-16,29H,14,17H2,1-2H3,(H,31,33)
InChIKeyGKWLRXGCXNXMLP-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.92
Rot. Bonds7

About methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate

methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate (PubChem CID 68932169) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate
PubChem CID68932169
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Namemethyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate
SMILESCOC(=O)CNCc1cccc(-c2cncc(-c3cc(-c4cccc(C)n4)nc4[nH]ccc34)c2)c1
InChIInChI=1S/C28H25N5O2/c1-18-5-3-8-25(32-18)26-13-24(23-9-10-31-28(23)33-26)22-12-21(15-30-16-22)20-7-4-6-19(11-20)14-29-17-27(34)35-2/h3-13,15-16,29H,14,17H2,1-2H3,(H,31,33)
InChIKeyGKWLRXGCXNXMLP-UHFFFAOYSA-N
XLogP4.92
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate?
The IUPAC name of methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate (CID 68932169) is methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate.
What is the SMILES notation for methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate?
The canonical SMILES for methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate is COC(=O)CNCc1cccc(-c2cncc(-c3cc(-c4cccc(C)n4)nc4[nH]ccc34)c2)c1.
What is the InChIKey of methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate?
The InChIKey is GKWLRXGCXNXMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-18-5-3-8-25(32-18)26-13-24(23-9-10-31-28(23)33-26)22-12-21(15-30-16-22)20-7-4-6-19(11-20)14-29-17-27(34)35-2/h3-13,15-16,29H,14,17H2,1-2H3,(H,31,33).
What are the key properties of methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate?
methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate has a molecular weight of 463.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]phenyl]methylamino]acetate is sourced from PubChem (CID 68932169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).