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

C24H26BN5O2 — CID 145206016

IUPAC[1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
SMILESCc1cc2c(B(O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCN(C)C2
InChIInChI=1S/C24H26BN5O2/c1-16-13-19-20(25(31)32)9-6-10-22(19)30(16)24-27-21-15-29(2)12-11-18(21)23(28-24)26-14-17-7-4-3-5-8-17/h3-10,13,31-32H,11-12,14-15H2,1-2H3,(H,26,27,28)
InChIKeyQTAHDDNUSRZXKT-UHFFFAOYSA-N
MW427.32 g/mol
LogP2.01
Rot. Bonds5

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

[1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid (PubChem CID 145206016) has the molecular formula C24H26BN5O2 and a molecular weight of 427.32 g/mol. Its IUPAC name is [1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
PubChem CID145206016
Molecular FormulaC24H26BN5O2
Molecular Weight427.32 g/mol
Exact Mass427.22
IUPAC Name[1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
SMILESCc1cc2c(B(O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCN(C)C2
InChIInChI=1S/C24H26BN5O2/c1-16-13-19-20(25(31)32)9-6-10-22(19)30(16)24-27-21-15-29(2)12-11-18(21)23(28-24)26-14-17-7-4-3-5-8-17/h3-10,13,31-32H,11-12,14-15H2,1-2H3,(H,26,27,28)
InChIKeyQTAHDDNUSRZXKT-UHFFFAOYSA-N
XLogP2.01
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid?
The IUPAC name of [1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid (CID 145206016) is [1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid.
What is the SMILES notation for [1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid?
The canonical SMILES for [1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid is Cc1cc2c(B(O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCN(C)C2.
What is the InChIKey of [1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid?
The InChIKey is QTAHDDNUSRZXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BN5O2/c1-16-13-19-20(25(31)32)9-6-10-22(19)30(16)24-27-21-15-29(2)12-11-18(21)23(28-24)26-14-17-7-4-3-5-8-17/h3-10,13,31-32H,11-12,14-15H2,1-2H3,(H,26,27,28).
What are the key properties of [1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid?
[1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid has a molecular weight of 427.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid is sourced from PubChem (CID 145206016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).