3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide

C26H31ClN8O2 — CID 146011510

About 3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide

3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide (PubChem CID 146011510) has the molecular formula C26H31ClN8O2 and a molecular weight of 523.04 g/mol. Its IUPAC name is 3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide
• PubChem CID: 146011510
• Molecular Formula: C26H31ClN8O2
• Molecular Weight: 523.04 g/mol
• Exact Mass: 522.23
• IUPAC Name: 3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide
• SMILES: CCNC(=O)C1CC(N2Cc3c(C#N)c(Cl)cc([C@@H](C)n4nc(C)c5c(N)ncnc54)c3O[C@H](C)C2)C1
• InChI: InChI=1S/C26H31ClN8O2/c1-5-30-26(36)16-6-17(7-16)34-10-13(2)37-23-18(8-21(27)19(9-28)20(23)11-34)15(4)35-25-22(14(3)33-35)24(29)31-12-32-25/h8,12-13,15-17H,5-7,10-11H2,1-4H3,(H,30,36)(H2,29,31,32)/t13-,15-,16?,17?/m1/s1
• InChIKey: VPGMYAAVWYICQA-PMRDFSHISA-N
• XLogP: 3.35
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.04
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide?

The IUPAC name of 3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide (CID 146011510) is 3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide.

What is the SMILES notation for 3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide?

The canonical SMILES for 3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide is CCNC(=O)C1CC(N2Cc3c(C#N)c(Cl)cc([C@@H](C)n4nc(C)c5c(N)ncnc54)c3O[C@H](C)C2)C1.

What is the InChIKey of 3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide?

The InChIKey is VPGMYAAVWYICQA-PMRDFSHISA-N. The full InChI is InChI=1S/C26H31ClN8O2/c1-5-30-26(36)16-6-17(7-16)34-10-13(2)37-23-18(8-21(27)19(9-28)20(23)11-34)15(4)35-25-22(14(3)33-35)24(29)31-12-32-25/h8,12-13,15-17H,5-7,10-11H2,1-4H3,(H,30,36)(H2,29,31,32)/t13-,15-,16?,17?/m1/s1.

What are the key properties of 3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide?

3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide has a molecular weight of 523.04 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide is sourced from PubChem (CID 146011510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).