methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid

C16H23BN4O — CID 158917967

IUPACmethyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid
SMILESCB(O)CC1CC2(C1)CC(N(C)c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C16H23BN4O/c1-17(22)9-11-5-16(6-11)7-12(8-16)21(2)15-13-3-4-18-14(13)19-10-20-15/h3-4,10-12,22H,5-9H2,1-2H3,(H,18,19,20)
InChIKeyJHLXUKBSFNFMNV-UHFFFAOYSA-N
MW298.20 g/mol
LogP2.57
Rot. Bonds4

About methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid

methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid (PubChem CID 158917967) has the molecular formula C16H23BN4O and a molecular weight of 298.20 g/mol. Its IUPAC name is methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid.

Molecular Properties

Compound Namemethyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid
PubChem CID158917967
Molecular FormulaC16H23BN4O
Molecular Weight298.20 g/mol
Exact Mass298.20
IUPAC Namemethyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid
SMILESCB(O)CC1CC2(C1)CC(N(C)c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C16H23BN4O/c1-17(22)9-11-5-16(6-11)7-12(8-16)21(2)15-13-3-4-18-14(13)19-10-20-15/h3-4,10-12,22H,5-9H2,1-2H3,(H,18,19,20)
InChIKeyJHLXUKBSFNFMNV-UHFFFAOYSA-N
XLogP2.57
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158116906
N-methyl-N-(2-pyrrolidin-1-ylsulfonylspiro[3.3]heptan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 146524857
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
N-methyl-N-(4-methylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22484511
N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782
N-methyl-N-(4-propan-2-ylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 68679684
N-methyl-N-(2-methylcyclopentyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172970961
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160618729
N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868843
3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
CID 139513327
N-[3-[(4,4-difluoropiperidin-1-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 78320045
N-butyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868847

Frequently Asked Questions

What is the IUPAC name of methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid?
The IUPAC name of methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid (CID 158917967) is methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid.
What is the SMILES notation for methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid?
The canonical SMILES for methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid is CB(O)CC1CC2(C1)CC(N(C)c1ncnc3[nH]ccc13)C2.
What is the InChIKey of methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid?
The InChIKey is JHLXUKBSFNFMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN4O/c1-17(22)9-11-5-16(6-11)7-12(8-16)21(2)15-13-3-4-18-14(13)19-10-20-15/h3-4,10-12,22H,5-9H2,1-2H3,(H,18,19,20).
What are the key properties of methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid?
methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid has a molecular weight of 298.20 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]spiro[3.3]heptan-6-yl]methyl]borinic acid is sourced from PubChem (CID 158917967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).