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

C21H20BN5O3 — CID 145205492

IUPAC[6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid
SMILESCc1[nH]c2c(C(N)=O)cccc2c1-c1nc(NCc2ccccc2)cc(B(O)O)n1
InChIInChI=1S/C21H20BN5O3/c1-12-18(14-8-5-9-15(20(23)28)19(14)25-12)21-26-16(22(29)30)10-17(27-21)24-11-13-6-3-2-4-7-13/h2-10,25,29-30H,11H2,1H3,(H2,23,28)(H,24,26,27)
InChIKeyKOGVQRWLUOHDLK-UHFFFAOYSA-N
MW401.24 g/mol
LogP1.32
Rot. Bonds6

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

[6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid (PubChem CID 145205492) has the molecular formula C21H20BN5O3 and a molecular weight of 401.24 g/mol. Its IUPAC name is [6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid.

Molecular Properties

Compound Name[6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid
PubChem CID145205492
Molecular FormulaC21H20BN5O3
Molecular Weight401.24 g/mol
Exact Mass401.17
IUPAC Name[6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid
SMILESCc1[nH]c2c(C(N)=O)cccc2c1-c1nc(NCc2ccccc2)cc(B(O)O)n1
InChIInChI=1S/C21H20BN5O3/c1-12-18(14-8-5-9-15(20(23)28)19(14)25-12)21-26-16(22(29)30)10-17(27-21)24-11-13-6-3-2-4-7-13/h2-10,25,29-30H,11H2,1H3,(H2,23,28)(H,24,26,27)
InChIKeyKOGVQRWLUOHDLK-UHFFFAOYSA-N
XLogP1.32
TPSA137.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid
CID 145205512
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239478
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
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-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205198
[6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid
CID 145205785
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
[3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205083
3-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methyl-1H-indole-4-carboxamide
CID 118141247
[3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid
CID 145205629

Frequently Asked Questions

What is the IUPAC name of [6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid?
The IUPAC name of [6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid (CID 145205492) is [6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid.
What is the SMILES notation for [6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid?
The canonical SMILES for [6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid is Cc1[nH]c2c(C(N)=O)cccc2c1-c1nc(NCc2ccccc2)cc(B(O)O)n1.
What is the InChIKey of [6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid?
The InChIKey is KOGVQRWLUOHDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BN5O3/c1-12-18(14-8-5-9-15(20(23)28)19(14)25-12)21-26-16(22(29)30)10-17(27-21)24-11-13-6-3-2-4-7-13/h2-10,25,29-30H,11H2,1H3,(H2,23,28)(H,24,26,27).
What are the key properties of [6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid?
[6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid has a molecular weight of 401.24 g/mol, XLogP of 1.32, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid is sourced from PubChem (CID 145205492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).