CID 163608231

C18H21BN6O — CID 163608231

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(N3CCC[C@H]3CCO)nc12
InChIInChI=1S/C18H21BN6O/c19-15-12-22-25-16(21-11-13-3-1-6-20-10-13)9-17(23-18(15)25)24-7-2-4-14(24)5-8-26/h1,3,6,9-10,12,14,21,26H,2,4-5,7-8,11H2/t14-/m0/s1
InChIKeyCTMYFFPHAUCZJH-AWEZNQCLSA-N
MW348.22 g/mol
LogP0.88
Rot. Bonds6

About CID 163608231

CID 163608231 (PubChem CID 163608231) has the molecular formula C18H21BN6O and a molecular weight of 348.22 g/mol.

Molecular Properties

Compound NameCID 163608231
PubChem CID163608231
Molecular FormulaC18H21BN6O
Molecular Weight348.22 g/mol
Exact Mass348.19
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(N3CCC[C@H]3CCO)nc12
InChIInChI=1S/C18H21BN6O/c19-15-12-22-25-16(21-11-13-3-1-6-20-10-13)9-17(23-18(15)25)24-7-2-4-14(24)5-8-26/h1,3,6,9-10,12,14,21,26H,2,4-5,7-8,11H2/t14-/m0/s1
InChIKeyCTMYFFPHAUCZJH-AWEZNQCLSA-N
XLogP0.88
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 71148289
CID 71148289
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CID 89365529
CID 89365529
2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 90046008
CID 88986825
CID 88986825
CID 89023533
CID 89023533
3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067166
CID 89055697
CID 89055697
CID 89057786
CID 89057786
CID 89058061
CID 89058061
CID 89056124
CID 89056124
CID 89380013
CID 89380013

Frequently Asked Questions

What is the IUPAC name of CID 163608231?
The IUPAC name of CID 163608231 (CID 163608231) is not available.
What is the SMILES notation for CID 163608231?
The canonical SMILES for CID 163608231 is [B]c1cnn2c(NCc3cccnc3)cc(N3CCC[C@H]3CCO)nc12.
What is the InChIKey of CID 163608231?
The InChIKey is CTMYFFPHAUCZJH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21BN6O/c19-15-12-22-25-16(21-11-13-3-1-6-20-10-13)9-17(23-18(15)25)24-7-2-4-14(24)5-8-26/h1,3,6,9-10,12,14,21,26H,2,4-5,7-8,11H2/t14-/m0/s1.
What are the key properties of CID 163608231?
CID 163608231 has a molecular weight of 348.22 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163608231 is sourced from PubChem (CID 163608231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).