CID 162216003

C22H32BN4 — CID 162216003

IUPAC—
SMILESCC.CC.CCn1cc(CC2=CCC3C=CC=CC23)c2c(N)ncnc21.[B]
InChIInChI=1S/C18H20N4.2C2H6.B/c1-2-22-10-14(16-17(19)20-11-21-18(16)22)9-13-8-7-12-5-3-4-6-15(12)13;2*1-2;/h3-6,8,10-12,15H,2,7,9H2,1H3,(H2,19,20,21);2*1-2H3;
InChIKeyJDOAYGQARKCRGP-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.94
Rot. Bonds3

About CID 162216003

CID 162216003 (PubChem CID 162216003) has the molecular formula C22H32BN4 and a molecular weight of 363.34 g/mol.

Molecular Properties

Compound NameCID 162216003
PubChem CID162216003
Molecular FormulaC22H32BN4
Molecular Weight363.34 g/mol
Exact Mass363.27
IUPAC Name—
SMILESCC.CC.CCn1cc(CC2=CCC3C=CC=CC23)c2c(N)ncnc21.[B]
InChIInChI=1S/C18H20N4.2C2H6.B/c1-2-22-10-14(16-17(19)20-11-21-18(16)22)9-13-8-7-12-5-3-4-6-15(12)13;2*1-2;/h3-6,8,10-12,15H,2,7,9H2,1H3,(H2,19,20,21);2*1-2H3;
InChIKeyJDOAYGQARKCRGP-UHFFFAOYSA-N
XLogP4.94
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 161037296
CID 161462779
CID 161462779
7-ethyl-5-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 161462780
5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 158180234
7-ethyl-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 68784661
4-amino-8-ethylpyrido[2,3-d]pyrimidin-5-one
CID 163553264
3-(3a,7a-dihydro-3H-inden-1-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 159989368
7-ethyl-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 123767193
5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane
CID 158005663
ethane;3-methyl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 144611388
1-cyclopropyl-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166884920
3-methyl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 144611389

Frequently Asked Questions

What is the IUPAC name of CID 162216003?
The IUPAC name of CID 162216003 (CID 162216003) is not available.
What is the SMILES notation for CID 162216003?
The canonical SMILES for CID 162216003 is CC.CC.CCn1cc(CC2=CCC3C=CC=CC23)c2c(N)ncnc21.[B].
What is the InChIKey of CID 162216003?
The InChIKey is JDOAYGQARKCRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4.2C2H6.B/c1-2-22-10-14(16-17(19)20-11-21-18(16)22)9-13-8-7-12-5-3-4-6-15(12)13;2*1-2;/h3-6,8,10-12,15H,2,7,9H2,1H3,(H2,19,20,21);2*1-2H3;.
What are the key properties of CID 162216003?
CID 162216003 has a molecular weight of 363.34 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162216003 is sourced from PubChem (CID 162216003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).