CID 161462779

C17H26BN4S — CID 161462779

IUPAC—
SMILESCC.CC.CCn1cc(Cc2ccsc2)c2c(N)ncnc21.[B]
InChIInChI=1S/C13H14N4S.2C2H6.B/c1-2-17-6-10(5-9-3-4-18-7-9)11-12(14)15-8-16-13(11)17;2*1-2;/h3-4,6-8H,2,5H2,1H3,(H2,14,15,16);2*1-2H3;
InChIKeyZXTBCNGHSOVOSN-UHFFFAOYSA-N
MW329.30 g/mol
LogP4.36
Rot. Bonds3

About CID 161462779

CID 161462779 (PubChem CID 161462779) has the molecular formula C17H26BN4S and a molecular weight of 329.30 g/mol.

Molecular Properties

Compound NameCID 161462779
PubChem CID161462779
Molecular FormulaC17H26BN4S
Molecular Weight329.30 g/mol
Exact Mass329.20
IUPAC Name—
SMILESCC.CC.CCn1cc(Cc2ccsc2)c2c(N)ncnc21.[B]
InChIInChI=1S/C13H14N4S.2C2H6.B/c1-2-17-6-10(5-9-3-4-18-7-9)11-12(14)15-8-16-13(11)17;2*1-2;/h3-4,6-8H,2,5H2,1H3,(H2,14,15,16);2*1-2H3;
InChIKeyZXTBCNGHSOVOSN-UHFFFAOYSA-N
XLogP4.36
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-5-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 161462780
7-ethyl-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 68784661
4-amino-8-ethylpyrido[2,3-d]pyrimidin-5-one
CID 163553264
7-ethyl-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 123767193
5-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80781371
5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 158180234
1-tert-butyl-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24866969
3-benzyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 159423289
N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide
CID 164872339
9-thiophen-3-ylpurin-6-amine
CID 125496047
7-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 57308498
thiophen-3-ylmethanamine;dihydrochloride
CID 21114568

Frequently Asked Questions

What is the IUPAC name of CID 161462779?
The IUPAC name of CID 161462779 (CID 161462779) is not available.
What is the SMILES notation for CID 161462779?
The canonical SMILES for CID 161462779 is CC.CC.CCn1cc(Cc2ccsc2)c2c(N)ncnc21.[B].
What is the InChIKey of CID 161462779?
The InChIKey is ZXTBCNGHSOVOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S.2C2H6.B/c1-2-17-6-10(5-9-3-4-18-7-9)11-12(14)15-8-16-13(11)17;2*1-2;/h3-4,6-8H,2,5H2,1H3,(H2,14,15,16);2*1-2H3;.
What are the key properties of CID 161462779?
CID 161462779 has a molecular weight of 329.30 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161462779 is sourced from PubChem (CID 161462779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).