2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

C40H46FN7O4 — CID 171082925

IUPAC2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
SMILESCn1cc(-c2cc(N)ccc2Oc2cccc(OCCC3CCN(c4ncc(C(=O)NC5C(C)(C)CC5(C)C)cn4)CC3)c2F)c2cc[nH]c2c1=O
InChIInChI=1S/C40H46FN7O4/c1-39(2)23-40(3,4)37(39)46-35(49)25-20-44-38(45-21-25)48-16-12-24(13-17-48)14-18-51-31-7-6-8-32(33(31)41)52-30-10-9-26(42)19-28(30)29-22-47(5)36(50)34-27(29)11-15-43-34/h6-11,15,19-22,24,37,43H,12-14,16-18,23,42H2,1-5H3,(H,46,49)
InChIKeyZSEHJNYKRIUKFK-UHFFFAOYSA-N
MW707.85 g/mol
LogP7.08
Rot. Bonds10

About 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (PubChem CID 171082925) has the molecular formula C40H46FN7O4 and a molecular weight of 707.85 g/mol. Its IUPAC name is 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
PubChem CID171082925
Molecular FormulaC40H46FN7O4
Molecular Weight707.85 g/mol
Exact Mass707.36
IUPAC Name2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
SMILESCn1cc(-c2cc(N)ccc2Oc2cccc(OCCC3CCN(c4ncc(C(=O)NC5C(C)(C)CC5(C)C)cn4)CC3)c2F)c2cc[nH]c2c1=O
InChIInChI=1S/C40H46FN7O4/c1-39(2)23-40(3,4)37(39)46-35(49)25-20-44-38(45-21-25)48-16-12-24(13-17-48)14-18-51-31-7-6-8-32(33(31)41)52-30-10-9-26(42)19-28(30)29-22-47(5)36(50)34-27(29)11-15-43-34/h6-11,15,19-22,24,37,43H,12-14,16-18,23,42H2,1-5H3,(H,46,49)
InChIKeyZSEHJNYKRIUKFK-UHFFFAOYSA-N
XLogP7.08
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.85
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (CID 171082925) is 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is Cn1cc(-c2cc(N)ccc2Oc2cccc(OCCC3CCN(c4ncc(C(=O)NC5C(C)(C)CC5(C)C)cn4)CC3)c2F)c2cc[nH]c2c1=O.
What is the InChIKey of 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The InChIKey is ZSEHJNYKRIUKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN7O4/c1-39(2)23-40(3,4)37(39)46-35(49)25-20-44-38(45-21-25)48-16-12-24(13-17-48)14-18-51-31-7-6-8-32(33(31)41)52-30-10-9-26(42)19-28(30)29-22-47(5)36(50)34-27(29)11-15-43-34/h6-11,15,19-22,24,37,43H,12-14,16-18,23,42H2,1-5H3,(H,46,49).
What are the key properties of 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide has a molecular weight of 707.85 g/mol, XLogP of 7.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 171082925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).