cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

C24H26BrN9O — CID 150065558

About cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 150065558) has the molecular formula C24H26BrN9O and a molecular weight of 536.44 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
• PubChem CID: 150065558
• Molecular Formula: C24H26BrN9O
• Molecular Weight: 536.44 g/mol
• Exact Mass: 535.14
• IUPAC Name: cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-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(-c4ccc5nc(N6CCC6)ncc5c4)c3n2)C1
• InChI: InChI=1S/C24H26BrN9O/c1-24(21(35)26-2)7-6-15(11-24)29-22-27-13-17-19(25)32-34(20(17)31-22)16-4-5-18-14(10-16)12-28-23(30-18)33-8-3-9-33/h4-5,10,12-13,15H,3,6-9,11H2,1-2H3,(H,26,35)(H,27,29,31)/t15-,24-/m1/s1
• InChIKey: DOEXYDNXNYYJFT-OYLFLEFRSA-N
• XLogP: 3.45
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?

The IUPAC name of cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (CID 150065558) is cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-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-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?

The canonical SMILES for cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-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(-c4ccc5nc(N6CCC6)ncc5c4)c3n2)C1.

What is the InChIKey of cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?

The InChIKey is DOEXYDNXNYYJFT-OYLFLEFRSA-N. The full InChI is InChI=1S/C24H26BrN9O/c1-24(21(35)26-2)7-6-15(11-24)29-22-27-13-17-19(25)32-34(20(17)31-22)16-4-5-18-14(10-16)12-28-23(30-18)33-8-3-9-33/h4-5,10,12-13,15H,3,6-9,11H2,1-2H3,(H,26,35)(H,27,29,31)/t15-,24-/m1/s1.

What are the key properties of cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?

cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 536.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 150065558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).