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

C46H47ClFN9O5 — CID 171083211

IUPAC2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
SMILESCn1cc(-c2cc(N)ccc2Oc2cccc(OCCN3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2F)c2cc[nH]c2c1=O
InChIInChI=1S/C46H47ClFN9O5/c1-45(2)42(46(3,4)43(45)61-30-11-9-27(23-49)34(47)22-30)54-40(58)28-24-52-44(53-25-28)57-17-15-56(16-18-57)19-20-60-36-7-6-8-37(38(36)48)62-35-12-10-29(50)21-32(35)33-26-55(5)41(59)39-31(33)13-14-51-39/h6-14,21-22,24-26,42-43,51H,15-20,50H2,1-5H3,(H,54,58)
InChIKeyLHUUFNBIGDLICR-UHFFFAOYSA-N
MW860.39 g/mol
LogP7.18
Rot. Bonds12

About 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-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]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 171083211) has the molecular formula C46H47ClFN9O5 and a molecular weight of 860.39 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]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-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]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
PubChem CID171083211
Molecular FormulaC46H47ClFN9O5
Molecular Weight860.39 g/mol
Exact Mass859.34
IUPAC Name2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
SMILESCn1cc(-c2cc(N)ccc2Oc2cccc(OCCN3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2F)c2cc[nH]c2c1=O
InChIInChI=1S/C46H47ClFN9O5/c1-45(2)42(46(3,4)43(45)61-30-11-9-27(23-49)34(47)22-30)54-40(58)28-24-52-44(53-25-28)57-17-15-56(16-18-57)19-20-60-36-7-6-8-37(38(36)48)62-35-12-10-29(50)21-32(35)33-26-55(5)41(59)39-31(33)13-14-51-39/h6-14,21-22,24-26,42-43,51H,15-20,50H2,1-5H3,(H,54,58)
InChIKeyLHUUFNBIGDLICR-UHFFFAOYSA-N
XLogP7.18
TPSA176.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.39
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-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]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 171083211) is 2-[4-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-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]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-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]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is Cn1cc(-c2cc(N)ccc2Oc2cccc(OCCN3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(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]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?
The InChIKey is LHUUFNBIGDLICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47ClFN9O5/c1-45(2)42(46(3,4)43(45)61-30-11-9-27(23-49)34(47)22-30)54-40(58)28-24-52-44(53-25-28)57-17-15-56(16-18-57)19-20-60-36-7-6-8-37(38(36)48)62-35-12-10-29(50)21-32(35)33-26-55(5)41(59)39-31(33)13-14-51-39/h6-14,21-22,24-26,42-43,51H,15-20,50H2,1-5H3,(H,54,58).
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]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-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]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 860.39 g/mol, XLogP of 7.18, 12 rotatable bonds, 3 hydrogen bond donors, and 12 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]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171083211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).