ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C25H36BN5O2 — CID 177316274

IUPACethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESCC.CC1(C)OB(c2ccc(CN3CCC(Nc4ccnc(C#N)n4)CC3)cc2)OC1(C)C
InChIInChI=1S/C23H30BN5O2.C2H6/c1-22(2)23(3,4)31-24(30-22)18-7-5-17(6-8-18)16-29-13-10-19(11-14-29)27-20-9-12-26-21(15-25)28-20;1-2/h5-9,12,19H,10-11,13-14,16H2,1-4H3,(H,26,27,28);1-2H3
InChIKeyIHBSQQGOZBEHBJ-UHFFFAOYSA-N
MW449.41 g/mol
LogP3.75
Rot. Bonds5

About ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177316274) has the molecular formula C25H36BN5O2 and a molecular weight of 449.41 g/mol. Its IUPAC name is ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Nameethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
PubChem CID177316274
Molecular FormulaC25H36BN5O2
Molecular Weight449.41 g/mol
Exact Mass449.30
IUPAC Nameethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESCC.CC1(C)OB(c2ccc(CN3CCC(Nc4ccnc(C#N)n4)CC3)cc2)OC1(C)C
InChIInChI=1S/C23H30BN5O2.C2H6/c1-22(2)23(3,4)31-24(30-22)18-7-5-17(6-8-18)16-29-13-10-19(11-14-29)27-20-9-12-26-21(15-25)28-20;1-2/h5-9,12,19H,10-11,13-14,16H2,1-4H3,(H,26,27,28);1-2H3
InChIKeyIHBSQQGOZBEHBJ-UHFFFAOYSA-N
XLogP3.75
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile with MolForge

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Related Compounds

(Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177316228
ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349477
4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136950
4-[[1-[[4-(3-phenylpyrido[2,3-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349704
4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349509
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-fluoroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
CID 171495693
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171494026
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-2-ethyl-5-phenylpyridine-3-carboxamide
CID 177349527
7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid
CID 177349353
2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 165340663
ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine
CID 177033786

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177316274) is ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is CC.CC1(C)OB(c2ccc(CN3CCC(Nc4ccnc(C#N)n4)CC3)cc2)OC1(C)C.
What is the InChIKey of ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The InChIKey is IHBSQQGOZBEHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BN5O2.C2H6/c1-22(2)23(3,4)31-24(30-22)18-7-5-17(6-8-18)16-29-13-10-19(11-14-29)27-20-9-12-26-21(15-25)28-20;1-2/h5-9,12,19H,10-11,13-14,16H2,1-4H3,(H,26,27,28);1-2H3.
What are the key properties of ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 449.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177316274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).