[1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid

C19H17BN6O3 — CID 145205742

IUPAC[1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid
SMILESNC(=O)c1cc(NCc2ccccc2)nc(-n2ncc3c(B(O)O)cccc32)n1
InChIInChI=1S/C19H17BN6O3/c21-18(27)15-9-17(22-10-12-5-2-1-3-6-12)25-19(24-15)26-16-8-4-7-14(20(28)29)13(16)11-23-26/h1-9,11,28-29H,10H2,(H2,21,27)(H,22,24,25)
InChIKeyUBCXKRJTXAXSKQ-UHFFFAOYSA-N
MW388.20 g/mol
LogP0.21
Rot. Bonds6

About [1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid

[1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid (PubChem CID 145205742) has the molecular formula C19H17BN6O3 and a molecular weight of 388.20 g/mol. Its IUPAC name is [1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid
PubChem CID145205742
Molecular FormulaC19H17BN6O3
Molecular Weight388.20 g/mol
Exact Mass388.15
IUPAC Name[1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid
SMILESNC(=O)c1cc(NCc2ccccc2)nc(-n2ncc3c(B(O)O)cccc32)n1
InChIInChI=1S/C19H17BN6O3/c21-18(27)15-9-17(22-10-12-5-2-1-3-6-12)25-19(24-15)26-16-8-4-7-14(20(28)29)13(16)11-23-26/h1-9,11,28-29H,10H2,(H2,21,27)(H,22,24,25)
InChIKeyUBCXKRJTXAXSKQ-UHFFFAOYSA-N
XLogP0.21
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 50.21
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)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid?
The IUPAC name of [1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid (CID 145205742) is [1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid.
What is the SMILES notation for [1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid?
The canonical SMILES for [1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid is NC(=O)c1cc(NCc2ccccc2)nc(-n2ncc3c(B(O)O)cccc32)n1.
What is the InChIKey of [1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid?
The InChIKey is UBCXKRJTXAXSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BN6O3/c21-18(27)15-9-17(22-10-12-5-2-1-3-6-12)25-19(24-15)26-16-8-4-7-14(20(28)29)13(16)11-23-26/h1-9,11,28-29H,10H2,(H2,21,27)(H,22,24,25).
What are the key properties of [1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid?
[1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid has a molecular weight of 388.20 g/mol, XLogP of 0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid is sourced from PubChem (CID 145205742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).