2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine

C20H35BN4O4S — CID 99867569

IUPAC2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine
SMILESCC1(C)OB(c2cnc(S(=O)(=O)CCC[C@H]3CCCCN3CCN)nc2)OC1(C)C
InChIInChI=1S/C20H35BN4O4S/c1-19(2)20(3,4)29-21(28-19)16-14-23-18(24-15-16)30(26,27)13-7-9-17-8-5-6-11-25(17)12-10-22/h14-15,17H,5-13,22H2,1-4H3/t17-/m1/s1
InChIKeyIOGMNCVUWYBWDD-QGZVFWFLSA-N
MW438.40 g/mol
LogP1.14
Rot. Bonds8

About 2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine

2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine (PubChem CID 99867569) has the molecular formula C20H35BN4O4S and a molecular weight of 438.40 g/mol. Its IUPAC name is 2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine
PubChem CID99867569
Molecular FormulaC20H35BN4O4S
Molecular Weight438.40 g/mol
Exact Mass438.25
IUPAC Name2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine
SMILESCC1(C)OB(c2cnc(S(=O)(=O)CCC[C@H]3CCCCN3CCN)nc2)OC1(C)C
InChIInChI=1S/C20H35BN4O4S/c1-19(2)20(3,4)29-21(28-19)16-14-23-18(24-15-16)30(26,27)13-7-9-17-8-5-6-11-25(17)12-10-22/h14-15,17H,5-13,22H2,1-4H3/t17-/m1/s1
InChIKeyIOGMNCVUWYBWDD-QGZVFWFLSA-N
XLogP1.14
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine?
The IUPAC name of 2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine (CID 99867569) is 2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine?
The canonical SMILES for 2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine is CC1(C)OB(c2cnc(S(=O)(=O)CCC[C@H]3CCCCN3CCN)nc2)OC1(C)C.
What is the InChIKey of 2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine?
The InChIKey is IOGMNCVUWYBWDD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H35BN4O4S/c1-19(2)20(3,4)29-21(28-19)16-14-23-18(24-15-16)30(26,27)13-7-9-17-8-5-6-11-25(17)12-10-22/h14-15,17H,5-13,22H2,1-4H3/t17-/m1/s1.
What are the key properties of 2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine?
2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine has a molecular weight of 438.40 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 99867569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).