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

C17H29BN4O2S — CID 99867787

IUPAC2-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine
SMILESCC1(C)OB(c2cnc(SC[C@H]3CCN(CCN)C3)nc2)OC1(C)C
InChIInChI=1S/C17H29BN4O2S/c1-16(2)17(3,4)24-18(23-16)14-9-20-15(21-10-14)25-12-13-5-7-22(11-13)8-6-19/h9-10,13H,5-8,11-12,19H2,1-4H3/t13-/m0/s1
InChIKeyUPNZNMDPAAWAGU-ZDUSSCGKSA-N
MW364.32 g/mol
LogP1.15
Rot. Bonds6

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

2-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine (PubChem CID 99867787) has the molecular formula C17H29BN4O2S and a molecular weight of 364.32 g/mol. Its IUPAC name is 2-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine
PubChem CID99867787
Molecular FormulaC17H29BN4O2S
Molecular Weight364.32 g/mol
Exact Mass364.21
IUPAC Name2-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine
SMILESCC1(C)OB(c2cnc(SC[C@H]3CCN(CCN)C3)nc2)OC1(C)C
InChIInChI=1S/C17H29BN4O2S/c1-16(2)17(3,4)24-18(23-16)14-9-20-15(21-10-14)25-12-13-5-7-22(11-13)8-6-19/h9-10,13H,5-8,11-12,19H2,1-4H3/t13-/m0/s1
InChIKeyUPNZNMDPAAWAGU-ZDUSSCGKSA-N
XLogP1.15
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3S)-3-[[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-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine (CID 99867787) is 2-[(3S)-3-[[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-[(3S)-3-[[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-[(3S)-3-[[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]3CCN(CCN)C3)nc2)OC1(C)C.
What is the InChIKey of 2-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine?
The InChIKey is UPNZNMDPAAWAGU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29BN4O2S/c1-16(2)17(3,4)24-18(23-16)14-9-20-15(21-10-14)25-12-13-5-7-22(11-13)8-6-19/h9-10,13H,5-8,11-12,19H2,1-4H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanamine?
2-[(3S)-3-[[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 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[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 99867787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).