[1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid

C23H23BFN5O2 — CID 145205676

IUPAC[1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid
SMILESOB(O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CCCCC2
InChIInChI=1S/C23H23BFN5O2/c25-16-7-4-6-15(12-16)13-26-22-17-8-2-1-3-10-20(17)28-23(29-22)30-21-11-5-9-19(24(31)32)18(21)14-27-30/h4-7,9,11-12,14,31-32H,1-3,8,10,13H2,(H,26,28,29)
InChIKeyJMRYBXOMTUCURC-UHFFFAOYSA-N
MW431.28 g/mol
LogP2.52
Rot. Bonds5

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

[1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid (PubChem CID 145205676) has the molecular formula C23H23BFN5O2 and a molecular weight of 431.28 g/mol. Its IUPAC name is [1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid
PubChem CID145205676
Molecular FormulaC23H23BFN5O2
Molecular Weight431.28 g/mol
Exact Mass431.19
IUPAC Name[1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid
SMILESOB(O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CCCCC2
InChIInChI=1S/C23H23BFN5O2/c25-16-7-4-6-15(12-16)13-26-22-17-8-2-1-3-10-20(17)28-23(29-22)30-21-11-5-9-19(24(31)32)18(21)14-27-30/h4-7,9,11-12,14,31-32H,1-3,8,10,13H2,(H,26,28,29)
InChIKeyJMRYBXOMTUCURC-UHFFFAOYSA-N
XLogP2.52
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 122685385
[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol
CID 118240310
1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid
CID 118239963
[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205106
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240020
N-benzyl-2-indazol-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 172802990
N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide
CID 122685381
2-fluoro-N-[(3-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 118240606
[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205980
1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 118239636
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
[1-[4-(benzylamino)-6-(dimethylamino)pyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205135

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid?
The IUPAC name of [1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid (CID 145205676) is [1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid.
What is the SMILES notation for [1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid?
The canonical SMILES for [1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid is OB(O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CCCCC2.
What is the InChIKey of [1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid?
The InChIKey is JMRYBXOMTUCURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BFN5O2/c25-16-7-4-6-15(12-16)13-26-22-17-8-2-1-3-10-20(17)28-23(29-22)30-21-11-5-9-19(24(31)32)18(21)14-27-30/h4-7,9,11-12,14,31-32H,1-3,8,10,13H2,(H,26,28,29).
What are the key properties of [1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid?
[1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid has a molecular weight of 431.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid is sourced from PubChem (CID 145205676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).