2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone

C21H32BClN4O3 — CID 71633842

IUPAC2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC1(C)OB(c2cnc(N(CC3CCN(C(=O)CCl)CC3)C3CC3)nc2)OC1(C)C
InChIInChI=1S/C21H32BClN4O3/c1-20(2)21(3,4)30-22(29-20)16-12-24-19(25-13-16)27(17-5-6-17)14-15-7-9-26(10-8-15)18(28)11-23/h12-13,15,17H,5-11,14H2,1-4H3
InChIKeyONNLKEVPJIXYSG-UHFFFAOYSA-N
MW434.78 g/mol
LogP2.22
Rot. Bonds6

About 2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone

2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 71633842) has the molecular formula C21H32BClN4O3 and a molecular weight of 434.78 g/mol. Its IUPAC name is 2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID71633842
Molecular FormulaC21H32BClN4O3
Molecular Weight434.78 g/mol
Exact Mass434.23
IUPAC Name2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC1(C)OB(c2cnc(N(CC3CCN(C(=O)CCl)CC3)C3CC3)nc2)OC1(C)C
InChIInChI=1S/C21H32BClN4O3/c1-20(2)21(3,4)30-22(29-20)16-12-24-19(25-13-16)27(17-5-6-17)14-15-7-9-26(10-8-15)18(28)11-23/h12-13,15,17H,5-11,14H2,1-4H3
InChIKeyONNLKEVPJIXYSG-UHFFFAOYSA-N
XLogP2.22
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.78
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

(2R)-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
CID 99867414
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-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 71633806
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 71633844
2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone
CID 71634165
2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone
CID 71633980
2-chloro-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone
CID 71634131
2-chloro-N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 71633814
2-chloro-1-[(3R)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
CID 99867615
2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
CID 71647503
tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99867265
tert-butyl N-[(2S)-1-[(3S)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99934961

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone (CID 71633842) is 2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone is CC1(C)OB(c2cnc(N(CC3CCN(C(=O)CCl)CC3)C3CC3)nc2)OC1(C)C.
What is the InChIKey of 2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is ONNLKEVPJIXYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BClN4O3/c1-20(2)21(3,4)30-22(29-20)16-12-24-19(25-13-16)27(17-5-6-17)14-15-7-9-26(10-8-15)18(28)11-23/h12-13,15,17H,5-11,14H2,1-4H3.
What are the key properties of 2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone?
2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 434.78 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71633842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).