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

C30H28ClN9O2 — CID 172702543

About 5-[3-[1-[4-amino-3-(5-cyano-2-pyridinyl)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-(5-cyano-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 172702543) has the molecular formula C30H28ClN9O2 and a molecular weight of 582.07 g/mol. Its IUPAC name is 5-[3-[1-[4-amino-3-(5-cyano-2-pyridinyl)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-(5-cyano-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 172702543
• Molecular Formula: C30H28ClN9O2
• Molecular Weight: 582.07 g/mol
• Exact Mass: 581.21
• IUPAC Name: 5-[3-[1-[4-amino-3-(5-cyano-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: CCOc1c(C(C)n2nc(-c3ccc(C#N)cn3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
• InChI: InChI=1S/C30H28ClN9O2/c1-6-42-27-20(11-21(31)16(2)24(27)19-8-10-23(35-14-19)30(41)39(4)5)17(3)40-29-25(28(33)36-15-37-29)26(38-40)22-9-7-18(12-32)13-34-22/h7-11,13-15,17H,6H2,1-5H3,(H2,33,36,37)
• InChIKey: DDSIPLRNFAVNTQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 148.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.07
LogP ≤ 5	5.08
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-(5-cyano-2-pyridinyl)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-(5-cyano-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 172702543) is 5-[3-[1-[4-amino-3-(5-cyano-2-pyridinyl)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-(5-cyano-2-pyridinyl)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-(5-cyano-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is CCOc1c(C(C)n2nc(-c3ccc(C#N)cn3)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-(5-cyano-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is DDSIPLRNFAVNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN9O2/c1-6-42-27-20(11-21(31)16(2)24(27)19-8-10-23(35-14-19)30(41)39(4)5)17(3)40-29-25(28(33)36-15-37-29)26(38-40)22-9-7-18(12-32)13-34-22/h7-11,13-15,17H,6H2,1-5H3,(H2,33,36,37).

What are the key properties of 5-[3-[1-[4-amino-3-(5-cyano-2-pyridinyl)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-(5-cyano-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 582.07 g/mol, XLogP of 5.08, 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-(5-cyano-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 172702543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).