[3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C23H26BN7O3 — CID 145206221

IUPAC[3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCN(C)c1cnc(-n2c(CN)cc3c(C(N)=O)cccc32)nc1NCc1cccc(B(O)O)c1
InChIInChI=1S/C23H26BN7O3/c1-30(2)20-13-28-23(29-22(20)27-12-14-5-3-6-15(9-14)24(33)34)31-16(11-25)10-18-17(21(26)32)7-4-8-19(18)31/h3-10,13,33-34H,11-12,25H2,1-2H3,(H2,26,32)(H,27,28,29)
InChIKeyRWOBYSARDMLREM-UHFFFAOYSA-N
MW459.32 g/mol
LogP0.34
Rot. Bonds8

About [3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145206221) has the molecular formula C23H26BN7O3 and a molecular weight of 459.32 g/mol. Its IUPAC name is [3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145206221
Molecular FormulaC23H26BN7O3
Molecular Weight459.32 g/mol
Exact Mass459.22
IUPAC Name[3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCN(C)c1cnc(-n2c(CN)cc3c(C(N)=O)cccc32)nc1NCc1cccc(B(O)O)c1
InChIInChI=1S/C23H26BN7O3/c1-30(2)20-13-28-23(29-22(20)27-12-14-5-3-6-15(9-14)24(33)34)31-16(11-25)10-18-17(21(26)32)7-4-8-19(18)31/h3-10,13,33-34H,11-12,25H2,1-2H3,(H2,26,32)(H,27,28,29)
InChIKeyRWOBYSARDMLREM-UHFFFAOYSA-N
XLogP0.34
TPSA155.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141224
[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-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141083
2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
CID 122685501
1-[4-(benzylamino)-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141204
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205890
1-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141287
[3-[[[2-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205788
[3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755723
[3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755846
[3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205528

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145206221) is [3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is CN(C)c1cnc(-n2c(CN)cc3c(C(N)=O)cccc32)nc1NCc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is RWOBYSARDMLREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BN7O3/c1-30(2)20-13-28-23(29-22(20)27-12-14-5-3-6-15(9-14)24(33)34)31-16(11-25)10-18-17(21(26)32)7-4-8-19(18)31/h3-10,13,33-34H,11-12,25H2,1-2H3,(H2,26,32)(H,27,28,29).
What are the key properties of [3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 459.32 g/mol, XLogP of 0.34, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145206221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).