[4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid

C26H31BClN3O4 — CID 142894006

IUPAC[4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid
SMILESCCCC[C@@H](Nc1cc(Cl)ncn1)C(=O)OCCc1cccc(COc2ccc(B(C)O)cc2)c1
InChIInChI=1S/C26H31BClN3O4/c1-3-4-8-23(31-25-16-24(28)29-18-30-25)26(32)34-14-13-19-6-5-7-20(15-19)17-35-22-11-9-21(10-12-22)27(2)33/h5-7,9-12,15-16,18,23,33H,3-4,8,13-14,17H2,1-2H3,(H,29,30,31)/t23-/m1/s1
InChIKeyKQBSNBJLGPKDBR-HSZRJFAPSA-N
MW495.82 g/mol
LogP4.29
Rot. Bonds13

About [4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid

[4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid (PubChem CID 142894006) has the molecular formula C26H31BClN3O4 and a molecular weight of 495.82 g/mol. Its IUPAC name is [4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid.

Molecular Properties

Compound Name[4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid
PubChem CID142894006
Molecular FormulaC26H31BClN3O4
Molecular Weight495.82 g/mol
Exact Mass495.21
IUPAC Name[4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid
SMILESCCCC[C@@H](Nc1cc(Cl)ncn1)C(=O)OCCc1cccc(COc2ccc(B(C)O)cc2)c1
InChIInChI=1S/C26H31BClN3O4/c1-3-4-8-23(31-25-16-24(28)29-18-30-25)26(32)34-14-13-19-6-5-7-20(15-19)17-35-22-11-9-21(10-12-22)27(2)33/h5-7,9-12,15-16,18,23,33H,3-4,8,13-14,17H2,1-2H3,(H,29,30,31)/t23-/m1/s1
InChIKeyKQBSNBJLGPKDBR-HSZRJFAPSA-N
XLogP4.29
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.82
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid with MolForge

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Related Compounds

ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate
CID 58629287
2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid
CID 142893994
(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid
CID 120511738
6-chloro-N-(4-phenylmethoxyphenyl)pyrimidin-4-amine
CID 130156888
ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate
CID 141092456
2-[(6-propylpyrimidin-4-yl)amino]hexanoic acid
CID 61241478
2-[4-[(3-fluorophenyl)methoxy]phenyl]ethyl carbamate
CID 11687874
N'-(4-butoxybenzoyl)-3-chlorobenzohydrazide
CID 9475751
(2S)-2-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]pentanamide
CID 153327338
(2R)-2-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]butanamide
CID 163564541
ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 12986828
[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
CID 102519710

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid?
The IUPAC name of [4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid (CID 142894006) is [4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid.
What is the SMILES notation for [4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid?
The canonical SMILES for [4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid is CCCC[C@@H](Nc1cc(Cl)ncn1)C(=O)OCCc1cccc(COc2ccc(B(C)O)cc2)c1.
What is the InChIKey of [4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid?
The InChIKey is KQBSNBJLGPKDBR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31BClN3O4/c1-3-4-8-23(31-25-16-24(28)29-18-30-25)26(32)34-14-13-19-6-5-7-20(15-19)17-35-22-11-9-21(10-12-22)27(2)33/h5-7,9-12,15-16,18,23,33H,3-4,8,13-14,17H2,1-2H3,(H,29,30,31)/t23-/m1/s1.
What are the key properties of [4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid?
[4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid has a molecular weight of 495.82 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid is sourced from PubChem (CID 142894006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).