trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid

C23H24BrN7O2 — CID 151436847

About trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 151436847) has the molecular formula C23H24BrN7O2 and a molecular weight of 510.40 g/mol. Its IUPAC name is trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid
• PubChem CID: 151436847
• Molecular Formula: C23H24BrN7O2
• Molecular Weight: 510.40 g/mol
• Exact Mass: 509.12
• IUPAC Name: trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid
• SMILES: C[C@]1(C(=O)O)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(CCN)c5ncccc5c4)c3n2)C1
• InChI: InChI=1S/C23H24BrN7O2/c1-23(21(32)33)6-4-15(11-23)28-22-27-12-17-19(24)30-31(20(17)29-22)16-9-13-3-2-8-26-18(13)14(10-16)5-7-25/h2-3,8-10,12,15H,4-7,11,25H2,1H3,(H,32,33)(H,27,28,29)/t15-,23+/m1/s1
• InChIKey: PDRMTTSSESXIGU-CMJOXMDJSA-N
• XLogP: 3.68
• TPSA: 131.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid (CID 151436847) is trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid is C[C@]1(C(=O)O)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(CCN)c5ncccc5c4)c3n2)C1.

What is the InChIKey of trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid?

The InChIKey is PDRMTTSSESXIGU-CMJOXMDJSA-N. The full InChI is InChI=1S/C23H24BrN7O2/c1-23(21(32)33)6-4-15(11-23)28-22-27-12-17-19(24)30-31(20(17)29-22)16-9-13-3-2-8-26-18(13)14(10-16)5-7-25/h2-3,8-10,12,15H,4-7,11,25H2,1H3,(H,32,33)(H,27,28,29)/t15-,23+/m1/s1.

What are the key properties of trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid?

trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 510.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 151436847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).