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

C25H29BN6O2 — CID 145205192

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

[3-[[[2-[4-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205192) has the molecular formula C25H29BN6O2 and a molecular weight of 456.36 g/mol. Its IUPAC name is [3-[[[2-[4-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-[4-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205192
• Molecular Formula: C25H29BN6O2
• Molecular Weight: 456.36 g/mol
• Exact Mass: 456.24
• IUPAC Name: [3-[[[2-[4-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: Cc1cc2c(CN)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)N(C)CCC2
• InChI: InChI=1S/C25H29BN6O2/c1-16-12-20-18(14-27)7-4-10-22(20)32(16)25-29-21-9-5-11-31(2)23(21)24(30-25)28-15-17-6-3-8-19(13-17)26(33)34/h3-4,6-8,10,12-13,33-34H,5,9,11,14-15,27H2,1-2H3,(H,28,29,30)
• InChIKey: LPFQAUIMHIKFSH-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 112.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.36
LogP ≤ 5	1.86
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-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[2-[4-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205192) is [3-[[[2-[4-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

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

The canonical SMILES for [3-[[[2-[4-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is Cc1cc2c(CN)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)N(C)CCC2.

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

The InChIKey is LPFQAUIMHIKFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BN6O2/c1-16-12-20-18(14-27)7-4-10-22(20)32(16)25-29-21-9-5-11-31(2)23(21)24(30-25)28-15-17-6-3-8-19(13-17)26(33)34/h3-4,6-8,10,12-13,33-34H,5,9,11,14-15,27H2,1-2H3,(H,28,29,30).

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

[3-[[[2-[4-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 456.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-[4-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).