N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H46FN15O6 — CID 167050340

About N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167050340) has the molecular formula C43H46FN15O6 and a molecular weight of 887.94 g/mol. Its IUPAC name is N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167050340
• Molecular Formula: C43H46FN15O6
• Molecular Weight: 887.94 g/mol
• Exact Mass: 887.37
• IUPAC Name: N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cc(Nc2cc(F)cc3c2OC(Cc2nccc(-n4cccc(Nc5cc(NC)n6ncc(C(=O)NC7CCC7)c6n5)c4=O)n2)CO3)nc2c(C(=O)NCC(C)(C)CO)cnn12
• InChI: InChI=1S/C43H46FN15O6/c1-43(2,22-60)21-48-40(61)26-18-49-58-36(46-4)17-33(56-38(26)58)53-29-13-23(44)14-30-37(29)65-25(20-64-30)15-31-47-11-10-34(54-31)57-12-6-9-28(42(57)63)52-32-16-35(45-3)59-39(55-32)27(19-50-59)41(62)51-24-7-5-8-24/h6,9-14,16-19,24-25,45-46,60H,5,7-8,15,20-22H2,1-4H3,(H,48,61)(H,51,62)(H,52,55)(H,53,56)
• InChIKey: HOYWVYFXZKNCEC-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 253.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.94
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167050340) is N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cc(F)cc3c2OC(Cc2nccc(-n4cccc(Nc5cc(NC)n6ncc(C(=O)NC7CCC7)c6n5)c4=O)n2)CO3)nc2c(C(=O)NCC(C)(C)CO)cnn12.

What is the InChIKey of N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HOYWVYFXZKNCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN15O6/c1-43(2,22-60)21-48-40(61)26-18-49-58-36(46-4)17-33(56-38(26)58)53-29-13-23(44)14-30-37(29)65-25(20-64-30)15-31-47-11-10-34(54-31)57-12-6-9-28(42(57)63)52-32-16-35(45-3)59-39(55-32)27(19-50-59)41(62)51-24-7-5-8-24/h6,9-14,16-19,24-25,45-46,60H,5,7-8,15,20-22H2,1-4H3,(H,48,61)(H,51,62)(H,52,55)(H,53,56).

What are the key properties of N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 887.94 g/mol, XLogP of 3.84, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-5-[[1-[2-[[7-fluoro-5-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrimidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167050340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).