[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C25H29BN6O3 — CID 145205924

About [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205924) has the molecular formula C25H29BN6O3 and a molecular weight of 472.36 g/mol. Its IUPAC name is [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205924
• Molecular Formula: C25H29BN6O3
• Molecular Weight: 472.36 g/mol
• Exact Mass: 472.24
• IUPAC Name: [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: CC1Cc2c(C(N)=O)cccc2N1c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCN(C)C2
• InChI: InChI=1S/C25H29BN6O3/c1-15-11-20-18(23(27)33)7-4-8-22(20)32(15)25-29-21-14-31(2)10-9-19(21)24(30-25)28-13-16-5-3-6-17(12-16)26(34)35/h3-8,12,15,34-35H,9-11,13-14H2,1-2H3,(H2,27,33)(H,28,29,30)
• InChIKey: ZQCHQXWGWXWBBU-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.36
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205924) is [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is CC1Cc2c(C(N)=O)cccc2N1c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCN(C)C2.

What is the InChIKey of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The InChIKey is ZQCHQXWGWXWBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BN6O3/c1-15-11-20-18(23(27)33)7-4-8-22(20)32(15)25-29-21-14-31(2)10-9-19(21)24(30-25)28-13-16-5-3-6-17(12-16)26(34)35/h3-8,12,15,34-35H,9-11,13-14H2,1-2H3,(H2,27,33)(H,28,29,30).

What are the key properties of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 472.36 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).