[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid

C21H21BN6O2 — CID 145205106

IUPAC[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid
SMILESOB(O)c1cccc2c1cnn2-c1nc2c(c(NCc3ccccc3)n1)NCCC2
InChIInChI=1S/C21H21BN6O2/c29-22(30)16-8-4-10-18-15(16)13-25-28(18)21-26-17-9-5-11-23-19(17)20(27-21)24-12-14-6-2-1-3-7-14/h1-4,6-8,10,13,23,29-30H,5,9,11-12H2,(H,24,26,27)
InChIKeyZJDQVVQFPQAECX-UHFFFAOYSA-N
MW400.25 g/mol
LogP1.47
Rot. Bonds5

About [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid

[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid (PubChem CID 145205106) has the molecular formula C21H21BN6O2 and a molecular weight of 400.25 g/mol. Its IUPAC name is [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid
PubChem CID145205106
Molecular FormulaC21H21BN6O2
Molecular Weight400.25 g/mol
Exact Mass400.18
IUPAC Name[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid
SMILESOB(O)c1cccc2c1cnn2-c1nc2c(c(NCc3ccccc3)n1)NCCC2
InChIInChI=1S/C21H21BN6O2/c29-22(30)16-8-4-10-18-15(16)13-25-28(18)21-26-17-9-5-11-23-19(17)20(27-21)24-12-14-6-2-1-3-7-14/h1-4,6-8,10,13,23,29-30H,5,9,11-12H2,(H,24,26,27)
InChIKeyZJDQVVQFPQAECX-UHFFFAOYSA-N
XLogP1.47
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid?
The IUPAC name of [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid (CID 145205106) is [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid.
What is the SMILES notation for [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid?
The canonical SMILES for [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid is OB(O)c1cccc2c1cnn2-c1nc2c(c(NCc3ccccc3)n1)NCCC2.
What is the InChIKey of [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid?
The InChIKey is ZJDQVVQFPQAECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BN6O2/c29-22(30)16-8-4-10-18-15(16)13-25-28(18)21-26-17-9-5-11-23-19(17)20(27-21)24-12-14-6-2-1-3-7-14/h1-4,6-8,10,13,23,29-30H,5,9,11-12H2,(H,24,26,27).
What are the key properties of [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid?
[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid has a molecular weight of 400.25 g/mol, XLogP of 1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid is sourced from PubChem (CID 145205106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).