[3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid

C23H25BN4O2 — CID 145205360

IUPAC[3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid
SMILESCc1[nH]c2c(B(O)O)cccc2c1-c1nc(NCc2ccccc2)cc(C(C)C)n1
InChIInChI=1S/C23H25BN4O2/c1-14(2)19-12-20(25-13-16-8-5-4-6-9-16)28-23(27-19)21-15(3)26-22-17(21)10-7-11-18(22)24(29)30/h4-12,14,26,29-30H,13H2,1-3H3,(H,25,27,28)
InChIKeyOKSGWRFCKUDPBB-UHFFFAOYSA-N
MW400.29 g/mol
LogP3.35
Rot. Bonds6

About [3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid

[3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid (PubChem CID 145205360) has the molecular formula C23H25BN4O2 and a molecular weight of 400.29 g/mol. Its IUPAC name is [3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid.

Molecular Properties

Compound Name[3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid
PubChem CID145205360
Molecular FormulaC23H25BN4O2
Molecular Weight400.29 g/mol
Exact Mass400.21
IUPAC Name[3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid
SMILESCc1[nH]c2c(B(O)O)cccc2c1-c1nc(NCc2ccccc2)cc(C(C)C)n1
InChIInChI=1S/C23H25BN4O2/c1-14(2)19-12-20(25-13-16-8-5-4-6-9-16)28-23(27-19)21-15(3)26-22-17(21)10-7-11-18(22)24(29)30/h4-12,14,26,29-30H,13H2,1-3H3,(H,25,27,28)
InChIKeyOKSGWRFCKUDPBB-UHFFFAOYSA-N
XLogP3.35
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-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

[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-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid
CID 145205629
N-ethyl-2-phenyl-6-propan-2-ylpyrimidin-4-amine
CID 62191461
3-[4-(benzylamino)-6-methylpyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
CID 118141412
[6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid
CID 145205512
N-benzyl-2-methyl-6-phenylpyrimidin-4-amine
CID 16957885
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239478
[1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205742
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239647
[3-[[[2-(7-carbamoyl-2-methyl-1H-indol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205322
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
[1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205135

Frequently Asked Questions

What is the IUPAC name of [3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid?
The IUPAC name of [3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid (CID 145205360) is [3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid.
What is the SMILES notation for [3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid?
The canonical SMILES for [3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid is Cc1[nH]c2c(B(O)O)cccc2c1-c1nc(NCc2ccccc2)cc(C(C)C)n1.
What is the InChIKey of [3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid?
The InChIKey is OKSGWRFCKUDPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BN4O2/c1-14(2)19-12-20(25-13-16-8-5-4-6-9-16)28-23(27-19)21-15(3)26-22-17(21)10-7-11-18(22)24(29)30/h4-12,14,26,29-30H,13H2,1-3H3,(H,25,27,28).
What are the key properties of [3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid?
[3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid has a molecular weight of 400.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid is sourced from PubChem (CID 145205360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).