4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C28H24BrN7O4S — CID 118224860

About 4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118224860) has the molecular formula C28H24BrN7O4S and a molecular weight of 634.52 g/mol. Its IUPAC name is 4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 118224860
• Molecular Formula: C28H24BrN7O4S
• Molecular Weight: 634.52 g/mol
• Exact Mass: 633.08
• IUPAC Name: 4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(c2nc(-c3ccnc4c3c(Br)cn4S(=O)(=O)c3ccccc3)nc3cncc(C4CC4)c23)CC1
• InChI: InChI=1S/C28H24BrN7O4S/c29-21-16-36(41(39,40)18-4-2-1-3-5-18)26-23(21)19(8-9-31-26)25-32-22-15-30-14-20(17-6-7-17)24(22)27(33-25)34-10-12-35(13-11-34)28(37)38/h1-5,8-9,14-17H,6-7,10-13H2,(H,37,38)
• InChIKey: JNHKEUQDCTZUEV-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 134.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.52
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 118224860) is 4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(-c3ccnc4c3c(Br)cn4S(=O)(=O)c3ccccc3)nc3cncc(C4CC4)c23)CC1.

What is the InChIKey of 4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is JNHKEUQDCTZUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN7O4S/c29-21-16-36(41(39,40)18-4-2-1-3-5-18)26-23(21)19(8-9-31-26)25-32-22-15-30-14-20(17-6-7-17)24(22)27(33-25)34-10-12-35(13-11-34)28(37)38/h1-5,8-9,14-17H,6-7,10-13H2,(H,37,38).

What are the key properties of 4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 634.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118224860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).