9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile

C22H25ClN8O — CID 86697542

About 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile

9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile (PubChem CID 86697542) has the molecular formula C22H25ClN8O and a molecular weight of 452.95 g/mol. Its IUPAC name is 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile.

Molecular Properties

• Compound Name: 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile
• PubChem CID: 86697542
• Molecular Formula: C22H25ClN8O
• Molecular Weight: 452.95 g/mol
• Exact Mass: 452.18
• IUPAC Name: 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile
• SMILES: Cc1nn(C(C)c2cc(Cl)c(C#N)c3c2OC(C)CN(C2CNC2)C3)c2ncnc(N)c12
• InChI: InChI=1S/C22H25ClN8O/c1-11-8-30(14-6-26-7-14)9-17-16(5-24)18(23)4-15(20(17)32-11)13(3)31-22-19(12(2)29-31)21(25)27-10-28-22/h4,10-11,13-14,26H,6-9H2,1-3H3,(H2,25,27,28)
• InChIKey: WDEHXVWVHMWVOG-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 117.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.95
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile?

The IUPAC name of 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile (CID 86697542) is 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile.

What is the SMILES notation for 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile?

The canonical SMILES for 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile is Cc1nn(C(C)c2cc(Cl)c(C#N)c3c2OC(C)CN(C2CNC2)C3)c2ncnc(N)c12.

What is the InChIKey of 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile?

The InChIKey is WDEHXVWVHMWVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O/c1-11-8-30(14-6-26-7-14)9-17-16(5-24)18(23)4-15(20(17)32-11)13(3)31-22-19(12(2)29-31)21(25)27-10-28-22/h4,10-11,13-14,26H,6-9H2,1-3H3,(H2,25,27,28).

What are the key properties of 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile?

9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile has a molecular weight of 452.95 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile is sourced from PubChem (CID 86697542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).