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

C28H30ClN9O2 — CID 89420716

About 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 89420716) has the molecular formula C28H30ClN9O2 and a molecular weight of 560.06 g/mol. Its IUPAC name is 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 89420716
• Molecular Formula: C28H30ClN9O2
• Molecular Weight: 560.06 g/mol
• Exact Mass: 559.22
• IUPAC Name: 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: CCOc1c(C(C)n2nc(-c3ccn(C)n3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
• InChI: InChI=1S/C28H30ClN9O2/c1-7-40-25-18(12-19(29)15(2)22(25)17-8-9-21(31-13-17)28(39)36(4)5)16(3)38-27-23(26(30)32-14-33-27)24(35-38)20-10-11-37(6)34-20/h8-14,16H,7H2,1-6H3,(H2,30,32,33)
• InChIKey: NCKZBAHNOUNLOC-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 129.87 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	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 89420716) is 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is CCOc1c(C(C)n2nc(-c3ccn(C)n3)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-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is NCKZBAHNOUNLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN9O2/c1-7-40-25-18(12-19(29)15(2)22(25)17-8-9-21(31-13-17)28(39)36(4)5)16(3)38-27-23(26(30)32-14-33-27)24(35-38)20-10-11-37(6)34-20/h8-14,16H,7H2,1-6H3,(H2,30,32,33).

What are the key properties of 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 560.06 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 89420716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).