[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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Related Compounds

[1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205135
[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205106
1-[4-(benzylamino)-5-methoxy-6-methylpyrimidin-2-yl]indazole-4-carboxamide
CID 118141161
[1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205676
1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 122685405
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240020
1-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240054
6-(benzylamino)-2-methylpyrimidine-4-carbothioamide
CID 130655265
[3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205664
[6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid
CID 145205785
[2-[4-(aminomethyl)-2-methylindol-1-yl]-6-(benzylamino)pyrimidin-4-yl]boronic acid
CID 145205496
[1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755497

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).