5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C28H30ClN9O2 — CID 165437094

About 5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 165437094) has the molecular formula C28H30ClN9O2 and a molecular weight of 560.06 g/mol. Its IUPAC name is 5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 165437094
• Molecular Formula: C28H30ClN9O2
• Molecular Weight: 560.06 g/mol
• Exact Mass: 559.22
• IUPAC Name: 5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(c2cncc(C(=O)N(C)C)c2)C1
• InChI: InChI=1S/C28H30ClN9O2/c1-6-40-25-20(16(3)38-27-23(15(2)35-38)26(31)33-14-34-27)8-22(29)21(9-30)24(25)18-12-37(13-18)19-7-17(10-32-11-19)28(39)36(4)5/h7-8,10-11,14,16,18H,6,12-13H2,1-5H3,(H2,31,33,34)
• InChIKey: PXGJQUCMGFDZBB-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 139.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.06
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 165437094) is 5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(c2cncc(C(=O)N(C)C)c2)C1.

What is the InChIKey of 5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is PXGJQUCMGFDZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN9O2/c1-6-40-25-20(16(3)38-27-23(15(2)35-38)26(31)33-14-34-27)8-22(29)21(9-30)24(25)18-12-37(13-18)19-7-17(10-32-11-19)28(39)36(4)5/h7-8,10-11,14,16,18H,6,12-13H2,1-5H3,(H2,31,33,34).

What are the key properties of 5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 560.06 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 165437094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).