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

C21H35BN4O5 — CID 71632733

IUPAC2,3-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
SMILESCC(C)N(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)[C@@H]1CCCN(C(=O)C(O)CO)C1
InChIInChI=1S/C21H35BN4O5/c1-14(2)26(16-8-7-9-25(12-16)18(29)17(28)13-27)19-23-10-15(11-24-19)22-30-20(3,4)21(5,6)31-22/h10-11,14,16-17,27-28H,7-9,12-13H2,1-6H3/t16-,17?/m1/s1
InChIKeyGOIHKEROJXTYLV-TZHYSIJRSA-N
MW434.35 g/mol
LogP0.33
Rot. Bonds6

About 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

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 (PubChem CID 71632733) has the molecular formula C21H35BN4O5 and a molecular weight of 434.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-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
PubChem CID71632733
Molecular FormulaC21H35BN4O5
Molecular Weight434.35 g/mol
Exact Mass434.27
IUPAC Name2,3-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
SMILESCC(C)N(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)[C@@H]1CCCN(C(=O)C(O)CO)C1
InChIInChI=1S/C21H35BN4O5/c1-14(2)26(16-8-7-9-25(12-16)18(29)17(28)13-27)19-23-10-15(11-24-19)22-30-20(3,4)21(5,6)31-22/h10-11,14,16-17,27-28H,7-9,12-13H2,1-6H3/t16-,17?/m1/s1
InChIKeyGOIHKEROJXTYLV-TZHYSIJRSA-N
XLogP0.33
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)[C@@H]1CCCN(C(=O)C(O)CO)C1.
What is the InChIKey of 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?
The InChIKey is GOIHKEROJXTYLV-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H35BN4O5/c1-14(2)26(16-8-7-9-25(12-16)18(29)17(28)13-27)19-23-10-15(11-24-19)22-30-20(3,4)21(5,6)31-22/h10-11,14,16-17,27-28H,7-9,12-13H2,1-6H3/t16-,17?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 434.35 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71632733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).