5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide

C24H26ClN7O3 — CID 89420711

About 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide

5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide (PubChem CID 89420711) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
• PubChem CID: 89420711
• Molecular Formula: C24H26ClN7O3
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.18
• IUPAC Name: 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
• SMILES: COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)NCCO)nc1
• InChI: InChI=1S/C24H26ClN7O3/c1-12-17(25)9-16(14(3)32-23-20(13(2)31-32)22(26)29-11-30-23)21(35-4)19(12)15-5-6-18(28-10-15)24(34)27-7-8-33/h5-6,9-11,14,33H,7-8H2,1-4H3,(H,27,34)(H2,26,29,30)
• InChIKey: DUFBWILDUSBWOB-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 141.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?

The IUPAC name of 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide (CID 89420711) is 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?

The canonical SMILES for 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)NCCO)nc1.

What is the InChIKey of 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?

The InChIKey is DUFBWILDUSBWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c1-12-17(25)9-16(14(3)32-23-20(13(2)31-32)22(26)29-11-30-23)21(35-4)19(12)15-5-6-18(28-10-15)24(34)27-7-8-33/h5-6,9-11,14,33H,7-8H2,1-4H3,(H,27,34)(H2,26,29,30).

What are the key properties of 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?

5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide has a molecular weight of 495.97 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 89420711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).