[3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C23H24BN7O3 — CID 154501633

IUPAC[3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCc1nc2c(C(N)=O)cccn2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCNC2
InChIInChI=1S/C23H24BN7O3/c1-13-19(31-9-3-6-17(20(25)32)23(31)28-13)22-29-18-12-26-8-7-16(18)21(30-22)27-11-14-4-2-5-15(10-14)24(33)34/h2-6,9-10,26,33-34H,7-8,11-12H2,1H3,(H2,25,32)(H,27,29,30)
InChIKeyVAWXBBMVGQXWHB-UHFFFAOYSA-N
MW457.30 g/mol
LogP0.14
Rot. Bonds6

About [3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 154501633) has the molecular formula C23H24BN7O3 and a molecular weight of 457.30 g/mol. Its IUPAC name is [3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID154501633
Molecular FormulaC23H24BN7O3
Molecular Weight457.30 g/mol
Exact Mass457.20
IUPAC Name[3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCc1nc2c(C(N)=O)cccn2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCNC2
InChIInChI=1S/C23H24BN7O3/c1-13-19(31-9-3-6-17(20(25)32)23(31)28-13)22-29-18-12-26-8-7-16(18)21(30-22)27-11-14-4-2-5-15(10-14)24(33)34/h2-6,9-10,26,33-34H,7-8,11-12H2,1H3,(H2,25,32)(H,27,29,30)
InChIKeyVAWXBBMVGQXWHB-UHFFFAOYSA-N
XLogP0.14
TPSA150.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 154501633) is [3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is Cc1nc2c(C(N)=O)cccn2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCNC2.
What is the InChIKey of [3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is VAWXBBMVGQXWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BN7O3/c1-13-19(31-9-3-6-17(20(25)32)23(31)28-13)22-29-18-12-26-8-7-16(18)21(30-22)27-11-14-4-2-5-15(10-14)24(33)34/h2-6,9-10,26,33-34H,7-8,11-12H2,1H3,(H2,25,32)(H,27,29,30).
What are the key properties of [3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 457.30 g/mol, XLogP of 0.14, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 154501633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).