[3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C27H25BN6O3S — CID 164622908

About [3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 164622908) has the molecular formula C27H25BN6O3S and a molecular weight of 524.42 g/mol. Its IUPAC name is [3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 164622908
• Molecular Formula: C27H25BN6O3S
• Molecular Weight: 524.42 g/mol
• Exact Mass: 524.18
• IUPAC Name: [3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: Cc1cc2c(NC(=O)c3cscn3)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
• InChI: InChI=1S/C27H25BN6O3S/c1-16-11-20-22(31-26(35)23-14-38-15-30-23)9-4-10-24(20)34(16)27-32-21-8-3-7-19(21)25(33-27)29-13-17-5-2-6-18(12-17)28(36)37/h2,4-6,9-12,14-15,36-37H,3,7-8,13H2,1H3,(H,31,35)(H,29,32,33)
• InChIKey: TWQJJLPCHVLEMR-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 125.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 164622908) is [3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is Cc1cc2c(NC(=O)c3cscn3)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2.

What is the InChIKey of [3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The InChIKey is TWQJJLPCHVLEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BN6O3S/c1-16-11-20-22(31-26(35)23-14-38-15-30-23)9-4-10-24(20)34(16)27-32-21-8-3-7-19(21)25(33-27)29-13-17-5-2-6-18(12-17)28(36)37/h2,4-6,9-12,14-15,36-37H,3,7-8,13H2,1H3,(H,31,35)(H,29,32,33).

What are the key properties of [3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

[3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 524.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 164622908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).