5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

C30H29ClFN7O2 — CID 89420654

About 5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 89420654) has the molecular formula C30H29ClFN7O2 and a molecular weight of 574.06 g/mol. Its IUPAC name is 5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 89420654
• Molecular Formula: C30H29ClFN7O2
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.21
• IUPAC Name: 5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: CCOc1c(C(C)n2nc(-c3cccc(F)c3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
• InChI: InChI=1S/C30H29ClFN7O2/c1-6-41-27-21(13-22(31)16(2)24(27)19-10-11-23(34-14-19)30(40)38(4)5)17(3)39-29-25(28(33)35-15-36-29)26(37-39)18-8-7-9-20(32)12-18/h7-15,17H,6H2,1-5H3,(H2,33,35,36)
• InChIKey: COEMEMLQEMXAPG-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 89420654) is 5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is CCOc1c(C(C)n2nc(-c3cccc(F)c3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1.

What is the InChIKey of 5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is COEMEMLQEMXAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN7O2/c1-6-41-27-21(13-22(31)16(2)24(27)19-10-11-23(34-14-19)30(40)38(4)5)17(3)39-29-25(28(33)35-15-36-29)26(37-39)18-8-7-9-20(32)12-18/h7-15,17H,6H2,1-5H3,(H2,33,35,36).

What are the key properties of 5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 574.06 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 89420654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).