[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid

C25H26BN5O3 — CID 145205620

IUPAC[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCC2
InChIInChI=1S/C25H26BN5O3/c1-15-12-20-18(23(27)32)9-5-11-22(20)31(15)25-29-21-10-3-2-8-19(21)24(30-25)28-14-16-6-4-7-17(13-16)26(33)34/h4-7,9,11-13,33-34H,2-3,8,10,14H2,1H3,(H2,27,32)(H,28,29,30)
InChIKeyGPTOLIAWBBVNHM-UHFFFAOYSA-N
MW455.33 g/mol
LogP2.00
Rot. Bonds6

About [3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205620) has the molecular formula C25H26BN5O3 and a molecular weight of 455.33 g/mol. Its IUPAC name is [3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145205620
Molecular FormulaC25H26BN5O3
Molecular Weight455.33 g/mol
Exact Mass455.21
IUPAC Name[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCC2
InChIInChI=1S/C25H26BN5O3/c1-15-12-20-18(23(27)32)9-5-11-22(20)31(15)25-29-21-10-3-2-8-19(21)24(30-25)28-14-16-6-4-7-17(13-16)26(33)34/h4-7,9,11-13,33-34H,2-3,8,10,14H2,1H3,(H2,27,32)(H,28,29,30)
InChIKeyGPTOLIAWBBVNHM-UHFFFAOYSA-N
XLogP2.00
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide
CID 73051760
[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-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685291
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118240512
[3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755856
[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
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118239588
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 118240009
[3-[[[2-[4-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205192
N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide
CID 155510447
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 122685385

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205620) is [3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid is Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCC2.
What is the InChIKey of [3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is GPTOLIAWBBVNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BN5O3/c1-15-12-20-18(23(27)32)9-5-11-22(20)31(15)25-29-21-10-3-2-8-19(21)24(30-25)28-14-16-6-4-7-17(13-16)26(33)34/h4-7,9,11-13,33-34H,2-3,8,10,14H2,1H3,(H2,27,32)(H,28,29,30).
What are the key properties of [3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 455.33 g/mol, XLogP of 2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).