[4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid

C23H34BN5O — CID 142906393

IUPAC[4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid
SMILESCB(O)c1ccc(CN2CCCC2CNc2nccc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C23H34BN5O/c1-24(30)20-10-8-19(9-11-20)18-29-16-6-7-21(29)17-26-23-25-13-12-22(27-23)28-14-4-2-3-5-15-28/h8-13,21,30H,2-7,14-18H2,1H3,(H,25,26,27)
InChIKeyHOVKYAZKHHSWNF-UHFFFAOYSA-N
MW407.37 g/mol
LogP2.75
Rot. Bonds7

About [4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid

[4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid (PubChem CID 142906393) has the molecular formula C23H34BN5O and a molecular weight of 407.37 g/mol. Its IUPAC name is [4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid.

Molecular Properties

Compound Name[4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid
PubChem CID142906393
Molecular FormulaC23H34BN5O
Molecular Weight407.37 g/mol
Exact Mass407.29
IUPAC Name[4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid
SMILESCB(O)c1ccc(CN2CCCC2CNc2nccc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C23H34BN5O/c1-24(30)20-10-8-19(9-11-20)18-29-16-6-7-21(29)17-26-23-25-13-12-22(27-23)28-14-4-2-3-5-15-28/h8-13,21,30H,2-7,14-18H2,1H3,(H,25,26,27)
InChIKeyHOVKYAZKHHSWNF-UHFFFAOYSA-N
XLogP2.75
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-yl)-N-[(1-propylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
CID 66903623
4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903399
4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903067
4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903722
4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
CID 66904014
4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903616
[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid
CID 23086415
4-(azepan-1-yl)-N-(pyrrolidin-2-ylmethyl)pyrimidin-2-amine
CID 66908167
(3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
CID 59383894
4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903315
2-N-[(1-ethylpiperidin-2-yl)methyl]pyrimidine-2,4-diamine
CID 131930538
4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086216

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid?
The IUPAC name of [4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid (CID 142906393) is [4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid.
What is the SMILES notation for [4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid?
The canonical SMILES for [4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid is CB(O)c1ccc(CN2CCCC2CNc2nccc(N3CCCCCC3)n2)cc1.
What is the InChIKey of [4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid?
The InChIKey is HOVKYAZKHHSWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BN5O/c1-24(30)20-10-8-19(9-11-20)18-29-16-6-7-21(29)17-26-23-25-13-12-22(27-23)28-14-4-2-3-5-15-28/h8-13,21,30H,2-7,14-18H2,1H3,(H,25,26,27).
What are the key properties of [4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid?
[4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid has a molecular weight of 407.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid is sourced from PubChem (CID 142906393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).