N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide

C30H39N11O2 — CID 167444089

About N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide

N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide (PubChem CID 167444089) has the molecular formula C30H39N11O2 and a molecular weight of 585.72 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
• PubChem CID: 167444089
• Molecular Formula: C30H39N11O2
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.33
• IUPAC Name: N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
• SMILES: Cc1ncc(C(=O)NCCN2CCCC2(C)C)cc1Nc1nn(C)c2nc(Nc3ccnc(N4CCOCC4)c3)ncc12
• InChI: InChI=1S/C30H39N11O2/c1-20-24(16-21(18-33-20)28(42)32-9-11-41-10-5-7-30(41,2)3)36-26-23-19-34-29(37-27(23)39(4)38-26)35-22-6-8-31-25(17-22)40-12-14-43-15-13-40/h6,8,16-19H,5,7,9-15H2,1-4H3,(H,32,42)(H,36,38)(H,31,34,35,37)
• InChIKey: CPGUDOYLSDGXJQ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 138.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide?

The IUPAC name of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide (CID 167444089) is N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide?

The canonical SMILES for N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide is Cc1ncc(C(=O)NCCN2CCCC2(C)C)cc1Nc1nn(C)c2nc(Nc3ccnc(N4CCOCC4)c3)ncc12.

What is the InChIKey of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide?

The InChIKey is CPGUDOYLSDGXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N11O2/c1-20-24(16-21(18-33-20)28(42)32-9-11-41-10-5-7-30(41,2)3)36-26-23-19-34-29(37-27(23)39(4)38-26)35-22-6-8-31-25(17-22)40-12-14-43-15-13-40/h6,8,16-19H,5,7,9-15H2,1-4H3,(H,32,42)(H,36,38)(H,31,34,35,37).

What are the key properties of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide?

N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 585.72 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 167444089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).