[3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C23H24BN7O3 — CID 145205401

IUPAC[3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCN1CCc2c(nc(-c3[nH]nc4c(C(N)=O)cccc34)nc2NCc2cccc(B(O)O)c2)C1
InChIInChI=1S/C23H24BN7O3/c1-31-9-8-15-18(12-31)27-23(20-16-6-3-7-17(21(25)32)19(16)29-30-20)28-22(15)26-11-13-4-2-5-14(10-13)24(33)34/h2-7,10,33-34H,8-9,11-12H2,1H3,(H2,25,32)(H,29,30)(H,26,27,28)
InChIKeyLALVBWSLUYFTDC-UHFFFAOYSA-N
MW457.30 g/mol
LogP0.40
Rot. Bonds6

About [3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205401) has the molecular formula C23H24BN7O3 and a molecular weight of 457.30 g/mol. Its IUPAC name is [3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145205401
Molecular FormulaC23H24BN7O3
Molecular Weight457.30 g/mol
Exact Mass457.20
IUPAC Name[3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCN1CCc2c(nc(-c3[nH]nc4c(C(N)=O)cccc34)nc2NCc2cccc(B(O)O)c2)C1
InChIInChI=1S/C23H24BN7O3/c1-31-9-8-15-18(12-31)27-23(20-16-6-3-7-17(21(25)32)19(16)29-30-20)28-22(15)26-11-13-4-2-5-14(10-13)24(33)34/h2-7,10,33-34H,8-9,11-12H2,1H3,(H2,25,32)(H,29,30)(H,26,27,28)
InChIKeyLALVBWSLUYFTDC-UHFFFAOYSA-N
XLogP0.40
TPSA153.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid with MolForge

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Related Compounds

[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-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205409
[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-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205083
[3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205743
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]-2H-indazole-7-carboxamide
CID 122685453
1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
CID 118239561
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2H-indazole-7-carboxamide
CID 118239953
3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239597
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205117
[6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid
CID 145205512
[3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 154501633

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205401) is [3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is CN1CCc2c(nc(-c3[nH]nc4c(C(N)=O)cccc34)nc2NCc2cccc(B(O)O)c2)C1.
What is the InChIKey of [3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is LALVBWSLUYFTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BN7O3/c1-31-9-8-15-18(12-31)27-23(20-16-6-3-7-17(21(25)32)19(16)29-30-20)28-22(15)26-11-13-4-2-5-14(10-13)24(33)34/h2-7,10,33-34H,8-9,11-12H2,1H3,(H2,25,32)(H,29,30)(H,26,27,28).
What are the key properties of [3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 457.30 g/mol, XLogP of 0.40, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).