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

C21H37BN4O3 — CID 99884856

IUPAC2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol
SMILESCC(C)N(C[C@@H]1CCCN(CCO)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C21H37BN4O3/c1-16(2)26(15-17-8-7-9-25(14-17)10-11-27)19-23-12-18(13-24-19)22-28-20(3,4)21(5,6)29-22/h12-13,16-17,27H,7-11,14-15H2,1-6H3/t17-/m1/s1
InChIKeyCVPXGLYYEHGLRY-QGZVFWFLSA-N
MW404.36 g/mol
LogP1.69
Rot. Bonds7

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

2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol (PubChem CID 99884856) has the molecular formula C21H37BN4O3 and a molecular weight of 404.36 g/mol. Its IUPAC name is 2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol
PubChem CID99884856
Molecular FormulaC21H37BN4O3
Molecular Weight404.36 g/mol
Exact Mass404.30
IUPAC Name2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol
SMILESCC(C)N(C[C@@H]1CCCN(CCO)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C21H37BN4O3/c1-16(2)26(15-17-8-7-9-25(14-17)10-11-27)19-23-12-18(13-24-19)22-28-20(3,4)21(5,6)29-22/h12-13,16-17,27H,7-11,14-15H2,1-6H3/t17-/m1/s1
InChIKeyCVPXGLYYEHGLRY-QGZVFWFLSA-N
XLogP1.69
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
(2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one
CID 129407107
(2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 99934838
N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 99867918
N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 71647655
2-chloro-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 71632919
2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol
CID 71633926
2-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol
CID 71634154
2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanol
CID 99867788
tert-butyl N-[3-methyl-1-oxo-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 71632639
N-[1-(2-aminoethyl)piperidin-3-yl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 71647077
tert-butyl N-[1-oxo-1-[2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate
CID 71632894

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol (CID 99884856) is 2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol is CC(C)N(C[C@@H]1CCCN(CCO)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol?
The InChIKey is CVPXGLYYEHGLRY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H37BN4O3/c1-16(2)26(15-17-8-7-9-25(14-17)10-11-27)19-23-12-18(13-24-19)22-28-20(3,4)21(5,6)29-22/h12-13,16-17,27H,7-11,14-15H2,1-6H3/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol?
2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol has a molecular weight of 404.36 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 99884856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).