[3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid

C25H27BN4O2 — CID 145205629

IUPAC[3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid
SMILESCc1[nH]c2c(B(O)O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCCCC2
InChIInChI=1S/C25H27BN4O2/c1-16-22(19-12-8-13-20(26(31)32)23(19)28-16)25-29-21-14-7-3-6-11-18(21)24(30-25)27-15-17-9-4-2-5-10-17/h2,4-5,8-10,12-13,28,31-32H,3,6-7,11,14-15H2,1H3,(H,27,29,30)
InChIKeyLGFQEMVRDKGOFU-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.49
Rot. Bonds5

About [3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid

[3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid (PubChem CID 145205629) has the molecular formula C25H27BN4O2 and a molecular weight of 426.33 g/mol. Its IUPAC name is [3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid.

Molecular Properties

Compound Name[3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid
PubChem CID145205629
Molecular FormulaC25H27BN4O2
Molecular Weight426.33 g/mol
Exact Mass426.22
IUPAC Name[3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid
SMILESCc1[nH]c2c(B(O)O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCCCC2
InChIInChI=1S/C25H27BN4O2/c1-16-22(19-12-8-13-20(26(31)32)23(19)28-16)25-29-21-14-7-3-6-11-18(21)24(30-25)27-15-17-9-4-2-5-10-17/h2,4-5,8-10,12-13,28,31-32H,3,6-7,11,14-15H2,1H3,(H,27,29,30)
InChIKeyLGFQEMVRDKGOFU-UHFFFAOYSA-N
XLogP3.49
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-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

[3-[4-(benzylamino)-6-propan-2-ylpyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid
CID 145205360
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239647
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239478
[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-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239739
[1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205676
[6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid
CID 145205492
N-benzyl-2-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 142797818
3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239826
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 122685323
N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 73052879
2-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133462208

Frequently Asked Questions

What is the IUPAC name of [3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid?
The IUPAC name of [3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid (CID 145205629) is [3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid.
What is the SMILES notation for [3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid?
The canonical SMILES for [3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid is Cc1[nH]c2c(B(O)O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCCCC2.
What is the InChIKey of [3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid?
The InChIKey is LGFQEMVRDKGOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN4O2/c1-16-22(19-12-8-13-20(26(31)32)23(19)28-16)25-29-21-14-7-3-6-11-18(21)24(30-25)27-15-17-9-4-2-5-10-17/h2,4-5,8-10,12-13,28,31-32H,3,6-7,11,14-15H2,1H3,(H,27,29,30).
What are the key properties of [3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid?
[3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid has a molecular weight of 426.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid is sourced from PubChem (CID 145205629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).