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

C27H30ClN9O2 — CID 123722727

About 5-[3-[1-[4-amino-3-(4,5-dihydro-3H-pyrazol-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-(4,5-dihydro-3H-pyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 123722727) has the molecular formula C27H30ClN9O2 and a molecular weight of 548.05 g/mol. Its IUPAC name is 5-[3-[1-[4-amino-3-(4,5-dihydro-3H-pyrazol-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-(4,5-dihydro-3H-pyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 123722727
• Molecular Formula: C27H30ClN9O2
• Molecular Weight: 548.05 g/mol
• Exact Mass: 547.22
• IUPAC Name: 5-[3-[1-[4-amino-3-(4,5-dihydro-3H-pyrazol-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=N3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
• InChI: InChI=1S/C27H30ClN9O2/c1-6-39-24-17(11-18(28)14(2)21(24)16-7-8-20(30-12-16)27(38)36(4)5)15(3)37-26-22(25(29)31-13-32-26)23(35-37)19-9-10-33-34-19/h7-8,11-13,15,19H,6,9-10H2,1-5H3,(H2,29,31,32)
• InChIKey: FIDBTUZDKOZQNW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 136.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.05
LogP ≤ 5	5.04
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-(4,5-dihydro-3H-pyrazol-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-(4,5-dihydro-3H-pyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 123722727) is 5-[3-[1-[4-amino-3-(4,5-dihydro-3H-pyrazol-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-(4,5-dihydro-3H-pyrazol-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-(4,5-dihydro-3H-pyrazol-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=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-(4,5-dihydro-3H-pyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is FIDBTUZDKOZQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN9O2/c1-6-39-24-17(11-18(28)14(2)21(24)16-7-8-20(30-12-16)27(38)36(4)5)15(3)37-26-22(25(29)31-13-32-26)23(35-37)19-9-10-33-34-19/h7-8,11-13,15,19H,6,9-10H2,1-5H3,(H2,29,31,32).

What are the key properties of 5-[3-[1-[4-amino-3-(4,5-dihydro-3H-pyrazol-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-(4,5-dihydro-3H-pyrazol-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 548.05 g/mol, XLogP of 5.04, 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-(4,5-dihydro-3H-pyrazol-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 123722727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).