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

C18H29BN4O5 — CID 99867372

IUPAC(2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
SMILESCC1(C)OB(c2cnc(N[C@@H]3CCCN(C(=O)[C@H](O)CO)C3)nc2)OC1(C)C
InChIInChI=1S/C18H29BN4O5/c1-17(2)18(3,4)28-19(27-17)12-8-20-16(21-9-12)22-13-6-5-7-23(10-13)15(26)14(25)11-24/h8-9,13-14,24-25H,5-7,10-11H2,1-4H3,(H,20,21,22)/t13-,14-/m1/s1
InChIKeyIYJYZZJCKBTHIR-ZIAGYGMSSA-N
MW392.27 g/mol
LogP-0.47
Rot. Bonds5

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

(2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 99867372) has the molecular formula C18H29BN4O5 and a molecular weight of 392.27 g/mol. Its IUPAC name is (2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID99867372
Molecular FormulaC18H29BN4O5
Molecular Weight392.27 g/mol
Exact Mass392.22
IUPAC Name(2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
SMILESCC1(C)OB(c2cnc(N[C@@H]3CCCN(C(=O)[C@H](O)CO)C3)nc2)OC1(C)C
InChIInChI=1S/C18H29BN4O5/c1-17(2)18(3,4)28-19(27-17)12-8-20-16(21-9-12)22-13-6-5-7-23(10-13)15(26)14(25)11-24/h8-9,13-14,24-25H,5-7,10-11H2,1-4H3,(H,20,21,22)/t13-,14-/m1/s1
InChIKeyIYJYZZJCKBTHIR-ZIAGYGMSSA-N
XLogP-0.47
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-2,3-dihydroxy-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 99867381
(2R)-2,3-dihydroxy-1-[(3R)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 99867631
(2S)-2,3-dihydroxy-1-[(3S)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 99867632
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]piperidin-1-yl]propan-1-one
CID 71632733
2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide
CID 71633784
(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-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one
CID 99867510
2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 71634962
(2S)-2,3-dihydroxy-1-[(3R)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-1-one
CID 99867729
(2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 99867385
(2S)-2,3-dihydroxy-N-[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]propanamide
CID 99935103
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-2-yl]carbamate
CID 99884610

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one (CID 99867372) is (2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one is CC1(C)OB(c2cnc(N[C@@H]3CCCN(C(=O)[C@H](O)CO)C3)nc2)OC1(C)C.
What is the InChIKey of (2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is IYJYZZJCKBTHIR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H29BN4O5/c1-17(2)18(3,4)28-19(27-17)12-8-20-16(21-9-12)22-13-6-5-7-23(10-13)15(26)14(25)11-24/h8-9,13-14,24-25H,5-7,10-11H2,1-4H3,(H,20,21,22)/t13-,14-/m1/s1.
What are the key properties of (2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one?
(2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 392.27 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 99867372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).