cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

C23H25BrN8O — CID 151452435

About cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 151452435) has the molecular formula C23H25BrN8O and a molecular weight of 509.41 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
• PubChem CID: 151452435
• Molecular Formula: C23H25BrN8O
• Molecular Weight: 509.41 g/mol
• Exact Mass: 508.13
• IUPAC Name: cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
• SMILES: CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(C#N)cc(C5CNC5)c4)c3n2)C1
• InChI: InChI=1S/C23H25BrN8O/c1-23(21(33)26-2)4-3-16(8-23)29-22-28-12-18-19(24)31-32(20(18)30-22)17-6-13(9-25)5-14(7-17)15-10-27-11-15/h5-7,12,15-16,27H,3-4,8,10-11H2,1-2H3,(H,26,33)(H,28,29,30)/t16-,23-/m1/s1
• InChIKey: PGTNVNAYQIDPPQ-WAIKUNEKSA-N
• XLogP: 2.85
• TPSA: 120.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?

The IUPAC name of cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (CID 151452435) is cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?

The canonical SMILES for cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(C#N)cc(C5CNC5)c4)c3n2)C1.

What is the InChIKey of cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?

The InChIKey is PGTNVNAYQIDPPQ-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H25BrN8O/c1-23(21(33)26-2)4-3-16(8-23)29-22-28-12-18-19(24)31-32(20(18)30-22)17-6-13(9-25)5-14(7-17)15-10-27-11-15/h5-7,12,15-16,27H,3-4,8,10-11H2,1-2H3,(H,26,33)(H,28,29,30)/t16-,23-/m1/s1.

What are the key properties of cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?

cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 509.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 151452435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).