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

C47H49ClN10O4 — CID 171082812

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

2-[4-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 171082812) has the molecular formula C47H49ClN10O4 and a molecular weight of 853.43 g/mol. Its IUPAC name is 2-[4-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• PubChem CID: 171082812
• Molecular Formula: C47H49ClN10O4
• Molecular Weight: 853.43 g/mol
• Exact Mass: 852.36
• IUPAC Name: 2-[4-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• SMILES: Cn1cc(-c2cc(N)ccc2Oc2cccc(N3CC(N4CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)C3)c2)c2cc[nH]c2c1=O
• InChI: InChI=1S/C47H49ClN10O4/c1-46(2)43(47(3,4)44(46)62-34-11-9-28(22-49)38(48)21-34)54-41(59)29-23-52-45(53-24-29)57-17-15-56(16-18-57)32-25-58(26-32)31-7-6-8-33(20-31)61-39-12-10-30(50)19-36(39)37-27-55(5)42(60)40-35(37)13-14-51-40/h6-14,19-21,23-24,27,32,43-44,51H,15-18,25-26,50H2,1-5H3,(H,54,59)
• InChIKey: ZRQZFPSTUBVSIO-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 170.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.43
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 171082812) is 2-[4-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]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-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is Cn1cc(-c2cc(N)ccc2Oc2cccc(N3CC(N4CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)C3)c2)c2cc[nH]c2c1=O.

What is the InChIKey of 2-[4-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The InChIKey is ZRQZFPSTUBVSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49ClN10O4/c1-46(2)43(47(3,4)44(46)62-34-11-9-28(22-49)38(48)21-34)54-41(59)29-23-52-45(53-24-29)57-17-15-56(16-18-57)32-25-58(26-32)31-7-6-8-33(20-31)61-39-12-10-30(50)19-36(39)37-27-55(5)42(60)40-35(37)13-14-51-40/h6-14,19-21,23-24,27,32,43-44,51H,15-18,25-26,50H2,1-5H3,(H,54,59).

What are the key properties of 2-[4-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

2-[4-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 853.43 g/mol, XLogP of 6.85, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171082812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).