[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid

C22H32BN5O2 — CID 23086415

IUPAC[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)cc1
InChIInChI=1S/C22H32BN5O2/c29-23(30)19-9-7-18(8-10-19)16-27-13-5-6-20(17-27)25-22-24-12-11-21(26-22)28-14-3-1-2-4-15-28/h7-12,20,29-30H,1-6,13-17H2,(H,24,25,26)
InChIKeyHPDWPVCQBPEYRN-UHFFFAOYSA-N
MW409.34 g/mol
LogP1.61
Rot. Bonds6

About [4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid

[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid (PubChem CID 23086415) has the molecular formula C22H32BN5O2 and a molecular weight of 409.34 g/mol. Its IUPAC name is [4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid
PubChem CID23086415
Molecular FormulaC22H32BN5O2
Molecular Weight409.34 g/mol
Exact Mass409.26
IUPAC Name[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)cc1
InChIInChI=1S/C22H32BN5O2/c29-23(30)19-9-7-18(8-10-19)16-27-13-5-6-20(17-27)25-22-24-12-11-21(26-22)28-14-3-1-2-4-15-28/h7-12,20,29-30H,1-6,13-17H2,(H,24,25,26)
InChIKeyHPDWPVCQBPEYRN-UHFFFAOYSA-N
XLogP1.61
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086216
4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
CID 66903517
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
CID 23086371
4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904697
4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 66903863
4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086015
4-(azepan-1-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086418
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine
CID 66904103
4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086135
4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903182
1-[2-[[1-(cyclohexylmethyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 70719484
4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol
CID 87198121

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid (CID 23086415) is [4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid is OB(O)c1ccc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)cc1.
What is the InChIKey of [4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is HPDWPVCQBPEYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BN5O2/c29-23(30)19-9-7-18(8-10-19)16-27-13-5-6-20(17-27)25-22-24-12-11-21(26-22)28-14-3-1-2-4-15-28/h7-12,20,29-30H,1-6,13-17H2,(H,24,25,26).
What are the key properties of [4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid?
[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 409.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 23086415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).