[6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid

C19H17BN6O3 — CID 145205512

IUPAC[6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid
SMILESNC(=O)c1cccc2c(-c3nc(NCc4ccccc4)cc(B(O)O)n3)[nH]nc12
InChIInChI=1S/C19H17BN6O3/c21-18(27)13-8-4-7-12-16(13)25-26-17(12)19-23-14(20(28)29)9-15(24-19)22-10-11-5-2-1-3-6-11/h1-9,28-29H,10H2,(H2,21,27)(H,25,26)(H,22,23,24)
InChIKeyAJNSFTMOGKHIPO-UHFFFAOYSA-N
MW388.20 g/mol
LogP0.41
Rot. Bonds6

About [6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid

[6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid (PubChem CID 145205512) has the molecular formula C19H17BN6O3 and a molecular weight of 388.20 g/mol. Its IUPAC name is [6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid.

Molecular Properties

Compound Name[6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid
PubChem CID145205512
Molecular FormulaC19H17BN6O3
Molecular Weight388.20 g/mol
Exact Mass388.15
IUPAC Name[6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid
SMILESNC(=O)c1cccc2c(-c3nc(NCc4ccccc4)cc(B(O)O)n3)[nH]nc12
InChIInChI=1S/C19H17BN6O3/c21-18(27)13-8-4-7-12-16(13)25-26-17(12)19-23-14(20(28)29)9-15(24-19)22-10-11-5-2-1-3-6-11/h1-9,28-29H,10H2,(H2,21,27)(H,25,26)(H,22,23,24)
InChIKeyAJNSFTMOGKHIPO-UHFFFAOYSA-N
XLogP0.41
TPSA150.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205083
[6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid
CID 145205492
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]-2H-indazole-7-carboxamide
CID 122685453
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2H-indazole-7-carboxamide
CID 118239953
[6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid
CID 145205785
[3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205401
3-[4-(benzylamino)-6-methylpyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
CID 118141412
[3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid
CID 145205360
8-(benzylamino)quinoline-5-carboxamide
CID 58516198
[3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206207
2-methyl-4-[(4-methylphenyl)methylamino]quinoline-8-carboxamide
CID 122185951
3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118240520

Frequently Asked Questions

What is the IUPAC name of [6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid?
The IUPAC name of [6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid (CID 145205512) is [6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid.
What is the SMILES notation for [6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid?
The canonical SMILES for [6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid is NC(=O)c1cccc2c(-c3nc(NCc4ccccc4)cc(B(O)O)n3)[nH]nc12.
What is the InChIKey of [6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid?
The InChIKey is AJNSFTMOGKHIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BN6O3/c21-18(27)13-8-4-7-12-16(13)25-26-17(12)19-23-14(20(28)29)9-15(24-19)22-10-11-5-2-1-3-6-11/h1-9,28-29H,10H2,(H2,21,27)(H,25,26)(H,22,23,24).
What are the key properties of [6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid?
[6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid has a molecular weight of 388.20 g/mol, XLogP of 0.41, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid is sourced from PubChem (CID 145205512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).