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

C23H24BrN9O2 — CID 147368613

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

cis-(1R,3R)-3-[[1-(2-acetamidoquinazolin-6-yl)-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 147368613) has the molecular formula C23H24BrN9O2 and a molecular weight of 538.41 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[1-(2-acetamidoquinazolin-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-acetamidoquinazolin-6-yl)-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
• PubChem CID: 147368613
• Molecular Formula: C23H24BrN9O2
• Molecular Weight: 538.41 g/mol
• Exact Mass: 537.12
• IUPAC Name: cis-(1R,3R)-3-[[1-(2-acetamidoquinazolin-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(NC(C)=O)ncc5c4)c3n2)C1
• InChI: InChI=1S/C23H24BrN9O2/c1-12(34)28-21-26-10-13-8-15(4-5-17(13)30-21)33-19-16(18(24)32-33)11-27-22(31-19)29-14-6-7-23(2,9-14)20(35)25-3/h4-5,8,10-11,14H,6-7,9H2,1-3H3,(H,25,35)(H,27,29,31)(H,26,28,30,34)/t14-,23-/m1/s1
• InChIKey: DIQXATSKAHLFRM-QKFKETGDSA-N
• XLogP: 3.20
• TPSA: 139.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.41
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[1-(2-acetamidoquinazolin-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-acetamidoquinazolin-6-yl)-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (CID 147368613) is cis-(1R,3R)-3-[[1-(2-acetamidoquinazolin-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-acetamidoquinazolin-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-acetamidoquinazolin-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(NC(C)=O)ncc5c4)c3n2)C1.

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

The InChIKey is DIQXATSKAHLFRM-QKFKETGDSA-N. The full InChI is InChI=1S/C23H24BrN9O2/c1-12(34)28-21-26-10-13-8-15(4-5-17(13)30-21)33-19-16(18(24)32-33)11-27-22(31-19)29-14-6-7-23(2,9-14)20(35)25-3/h4-5,8,10-11,14H,6-7,9H2,1-3H3,(H,25,35)(H,27,29,31)(H,26,28,30,34)/t14-,23-/m1/s1.

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

cis-(1R,3R)-3-[[1-(2-acetamidoquinazolin-6-yl)-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 538.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3R)-3-[[1-(2-acetamidoquinazolin-6-yl)-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 147368613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).