[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C24H27BN6O3 — CID 145205993

IUPAC[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCC1Cc2c(C(N)=O)cccc2N1c1nc2c(c(NCc3cccc(B(O)O)c3)n1)NCCC2
InChIInChI=1S/C24H27BN6O3/c1-14-11-18-17(22(26)32)7-3-9-20(18)31(14)24-29-19-8-4-10-27-21(19)23(30-24)28-13-15-5-2-6-16(12-15)25(33)34/h2-3,5-7,9,12,14,27,33-34H,4,8,10-11,13H2,1H3,(H2,26,32)(H,28,29,30)
InChIKeyXRCZMRYVXSBTQC-UHFFFAOYSA-N
MW458.33 g/mol
LogP1.31
Rot. Bonds6

About [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205993) has the molecular formula C24H27BN6O3 and a molecular weight of 458.33 g/mol. Its IUPAC name is [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145205993
Molecular FormulaC24H27BN6O3
Molecular Weight458.33 g/mol
Exact Mass458.22
IUPAC Name[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCC1Cc2c(C(N)=O)cccc2N1c1nc2c(c(NCc3cccc(B(O)O)c3)n1)NCCC2
InChIInChI=1S/C24H27BN6O3/c1-14-11-18-17(22(26)32)7-3-9-20(18)31(14)24-29-19-8-4-10-27-21(19)23(30-24)28-13-15-5-2-6-16(12-15)25(33)34/h2-3,5-7,9,12,14,27,33-34H,4,8,10-11,13H2,1H3,(H2,26,32)(H,28,29,30)
InChIKeyXRCZMRYVXSBTQC-UHFFFAOYSA-N
XLogP1.31
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid with MolForge

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Related Compounds

[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206213
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205924
[3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755718
[3-[[[3-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755798
[3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205955
[3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205685
[1-[4-(benzylamino)-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-2-yl]-2-methyl-2,3-dihydroindol-4-yl]boronic acid
CID 145205128
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118240512
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205902
[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206167
[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205980

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205993) is [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is CC1Cc2c(C(N)=O)cccc2N1c1nc2c(c(NCc3cccc(B(O)O)c3)n1)NCCC2.
What is the InChIKey of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is XRCZMRYVXSBTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BN6O3/c1-14-11-18-17(22(26)32)7-3-9-20(18)31(14)24-29-19-8-4-10-27-21(19)23(30-24)28-13-15-5-2-6-16(12-15)25(33)34/h2-3,5-7,9,12,14,27,33-34H,4,8,10-11,13H2,1H3,(H2,26,32)(H,28,29,30).
What are the key properties of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 458.33 g/mol, XLogP of 1.31, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).