2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol

C20H35BN4O3 — CID 99884868

IUPAC2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol
SMILESCC(C)N(C[C@@H]1CCCN1CCO)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C20H35BN4O3/c1-15(2)25(14-17-8-7-9-24(17)10-11-26)18-22-12-16(13-23-18)21-27-19(3,4)20(5,6)28-21/h12-13,15,17,26H,7-11,14H2,1-6H3/t17-/m0/s1
InChIKeyDXUKGHFQMYMQCR-KRWDZBQOSA-N
MW390.34 g/mol
LogP1.45
Rot. Bonds7

About 2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol

2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol (PubChem CID 99884868) has the molecular formula C20H35BN4O3 and a molecular weight of 390.34 g/mol. Its IUPAC name is 2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol
PubChem CID99884868
Molecular FormulaC20H35BN4O3
Molecular Weight390.34 g/mol
Exact Mass390.28
IUPAC Name2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol
SMILESCC(C)N(C[C@@H]1CCCN1CCO)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C20H35BN4O3/c1-15(2)25(14-17-8-7-9-24(17)10-11-26)18-22-12-16(13-23-18)21-27-19(3,4)20(5,6)28-21/h12-13,15,17,26H,7-11,14H2,1-6H3/t17-/m0/s1
InChIKeyDXUKGHFQMYMQCR-KRWDZBQOSA-N
XLogP1.45
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol?
The IUPAC name of 2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol (CID 99884868) is 2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol.
What is the SMILES notation for 2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol?
The canonical SMILES for 2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol is CC(C)N(C[C@@H]1CCCN1CCO)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol?
The InChIKey is DXUKGHFQMYMQCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H35BN4O3/c1-15(2)25(14-17-8-7-9-24(17)10-11-26)18-22-12-16(13-23-18)21-27-19(3,4)20(5,6)28-21/h12-13,15,17,26H,7-11,14H2,1-6H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol?
2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol has a molecular weight of 390.34 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 99884868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).