2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine

C17H29BN4O2S — CID 99867774

About 2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine

2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine (PubChem CID 99867774) has the molecular formula C17H29BN4O2S and a molecular weight of 364.32 g/mol. Its IUPAC name is 2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine
• PubChem CID: 99867774
• Molecular Formula: C17H29BN4O2S
• Molecular Weight: 364.32 g/mol
• Exact Mass: 364.21
• IUPAC Name: 2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine
• SMILES: CC1(C)OB(c2cnc(SC[C@@H]3CCCN3CCN)nc2)OC1(C)C
• InChI: InChI=1S/C17H29BN4O2S/c1-16(2)17(3,4)24-18(23-16)13-10-20-15(21-11-13)25-12-14-6-5-8-22(14)9-7-19/h10-11,14H,5-9,12,19H2,1-4H3/t14-/m0/s1
• InChIKey: RDKSINFPIFOWJN-AWEZNQCLSA-N
• XLogP: 1.29
• TPSA: 73.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.32
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine?

The IUPAC name of 2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine (CID 99867774) is 2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine.

What is the SMILES notation for 2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine?

The canonical SMILES for 2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine is CC1(C)OB(c2cnc(SC[C@@H]3CCCN3CCN)nc2)OC1(C)C.

What is the InChIKey of 2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine?

The InChIKey is RDKSINFPIFOWJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29BN4O2S/c1-16(2)17(3,4)24-18(23-16)13-10-20-15(21-11-13)25-12-14-6-5-8-22(14)9-7-19/h10-11,14H,5-9,12,19H2,1-4H3/t14-/m0/s1.

What are the key properties of 2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine?

2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine has a molecular weight of 364.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine is sourced from PubChem (CID 99867774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).